21

Overview: Sn₂N₃Ta₃Ba₅O₁₂

Formula	Sn₂N₃Ta₃Ba₅O₁₂
Reduced formula	Sn₂N₃Ta₃Ba₅O₁₂
Stoichiometry	A₂B₃C₃D₅E₁₂
Number of species	5
Number of atoms	25
Unique ID	21
Unit cell volume [Å³]	344.605
Direct bandgap GLLB-SC [eV]	1.761
Indirect bandgap GLLB-SC [eV]	1.761
Derivative discontinuity GLLB-SC [eV]	0.416
Cubic perovskite labeled as A-combination	BaSnO3
Cubic perovskite labeled as B-combination	BaTaO2N
Sequence of A and B layers	AABBB
GLLBSC Gamma-gap	1.761
Energy [eV]	-199.827

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.100	0.000	0.000	Yes
2	0.000	4.100	0.000	Yes
3	0.000	0.000	20.500	Yes

Lengths [Å]	4.100	4.100	20.500
Angles [°]	90.000	90.000	90.000

This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.

Creative Commons License

Powered by Bottle and CAMD-Web