Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M<sub>2/3</sub>Ti<sub>1/3</sub>)<sub>3</sub>AlC<sub>2</sub> (M = Cr, Mo, and Ti)

<div>Crystal structures of M<sub>2</sub>TiAlC<sub>2</sub> (M = Cr, Mo, and Ti) cell structures and Ti atoms located at 2<i>a</i> positions as <svg height="11.9348pt" id="M16" style="vertical-align:-3.18146pt" version="1.1" viewbox="-0.0498162 -8.75334 15.0518 11.9348" width="15.0518pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M592 498C586 556 582 629 581 675H560C545 656 537 650 510 650H115C87 650 74 652 60 675H40C38 620 33 555 28 495H57C69 539 77 568 89 585C102 607 122 616 205 616H267V123C267 44 259 34 168 28V0H454V28C360 34 352 44 352 123V616H422C498 616 514 608 531 584C542 568 552 543 562 495L592 498Z" id="g190-85"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="617" vert-adv-y="617"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,7.812,0)"><path d="M135 536C164 536 186 560 186 587C186 617 164 639 136 639C109 639 85 617 85 587C85 560 109 536 135 536ZM252 0V26C188 32 181 38 181 106V451C138 433 90 420 39 412V388C99 379 102 374 102 312V106C102 38 95 32 32 26V0H252Z" id="g190-106"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="268" vert-adv-y="268"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,11.339,3.132)"><path d="M303 0V28C221 34 213 39 213 125V525C213 610 221 616 303 622V650H38V622C120 616 128 610 128 525V125C128 40 120 34 38 28V0H303Z" id="g190-74"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="341" vert-adv-y="341"></glyph.data></g></svg> and those at 4<i>f</i> positions as <svg height="11.9479pt" id="M17" style="vertical-align:-3.181499pt" version="1.1" viewbox="-0.0498162 -8.7664 18.2944 11.9479" width="18.2944pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M592 498C586 556 582 629 581 675H560C545 656 537 650 510 650H115C87 650 74 652 60 675H40C38 620 33 555 28 495H57C69 539 77 568 89 585C102 607 122 616 205 616H267V123C267 44 259 34 168 28V0H454V28C360 34 352 44 352 123V616H422C498 616 514 608 531 584C542 568 552 543 562 495L592 498Z" id="g121-82"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="617" vert-adv-y="617"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,7.812,0)"><path d="M135 536C164 536 186 560 186 587C186 617 164 639 136 639C109 639 85 617 85 587C85 560 109 536 135 536ZM252 0V26C188 32 181 38 181 106V451C138 433 90 420 39 412V388C99 379 102 374 102 312V106C102 38 95 32 32 26V0H252Z" id="g121-103"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="268" vert-adv-y="268"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,11.339,3.132)"><path d="M308 0V33C225 38 217 44 217 128V521C217 605 225 612 308 617V650H39V617C122 612 130 605 130 521V128C130 44 122 38 39 33V0H308Z" id="g58-71"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="348" vert-adv-y="348"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,14.506,3.132)"><path d="M308 0V33C225 38 217 44 217 128V521C217 605 225 612 308 617V650H39V617C122 612 130 605 130 521V128C130 44 122 38 39 33V0H308Z" id="g58-71"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="348" vert-adv-y="348"></glyph.data></g></svg>. Color of atoms: Ti: gray, M: red, C: black, and Al: blue.</div>

Advances in Condensed Matter Physics

fig1

Figure 1

Figure 1: Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M<sub>2/3</sub>Ti<sub>1/3</sub>)<sub>3</sub>AlC<sub>2</sub> (M = Cr, Mo, and Ti) 

Figure 1 | Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) 