Structural and Electronic Properties of Pure Ta, TaNO, and TaZrNO with Ab Initio Calculations

Table 1

Lattice constant, shortest Ta–Ta, density, and atomic/unit cell of the all metastable phase.

Materials	Lattice constant; 𝑎0 (Å)	𝑐/𝑎	Shortest Ta-Ta; (Å)	Density; (g/cm^−3)	Atom/unit cell	Reference
𝛽-uranium	9.9345	0.523	2.608	17.582	30	[28, 29]
	10.194	0.531	2.650	16.330	30
Distorted A15	5.1551	1.978	2.550	17.736	16	[1, 30, 31]
	5.3400	1.860	1.890	16.960	16
Hexagonal	2.804	1.792	2.805	17.605	2	[7]
	2.830	1.890	2.830	16.230	2
𝛼–Ta	3.217	—	2.786	18.050	2	[3]
	3.31	—	2.860	16.550	2
f.c.c-Ta	4.108	—	2.905	17.329	4	[11–31]
	4.390	—	3.100	14.21	4
TaNO	4.827	—	3.031	17.798	12	[26]
	4.827	—	—	—	—
TaZrNO	3.373	1.098	3.707	13.733	4	[27]
	3.645	1.064	—	—	—