Ternary Selenides ABSe3

Found 5976 rows out of 5976, showing rows 1-25

name of the prototype	name of the system	Space group	PBE total energy [eV]	PBE heat of formation [eV/atom]
BaNiO3	BPSe3	P6_3/mmc (194)	-34.426	1.012
BaNiO3	PRhSe3	P6_3/mmc (194)	-41.873	0.356
BaNiO3	BiPSe3	P6_3/mmc (194)	-39.827	0.066
BaNiO3	PAuSe3	P6_3/mmc (194)	-30.847	0.655
BaNiO3	PGaSe3	P6_3/mmc (194)	-32.246	0.470
BaNiO3	TaPSe3	P6_3/mmc (194)	-49.659	0.111
BaNiO3	PCuSe3	P6_3/mmc (194)	-34.011	0.448
BaNiO3	RbPSe3	P6_3/mmc (194)	-36.553	-0.360
BaNiO3	PVSe3	P6_3/mmc (194)	-45.880	0.231
BaNiO3	NiPSe3	P6_3/mmc (194)	-39.696	0.594
BaNiO3	OsPSe3	P6_3/mmc (194)	-41.856	1.166
BaNiO3	PNbSe3	P6_3/mmc (194)	-49.430	0.236
BaNiO3	NaPSe3	P6_3/mmc (194)	-36.023	-0.245
BaNiO3	PAgSe3	P6_3/mmc (194)	-30.549	0.627
BaNiO3	PYSe3	P6_3/mmc (194)	-42.872	-0.235
BaNiO3	RhPSe3	P6_3/mmc (194)	-40.159	0.527
BaNiO3	ScPSe3	P6_3/mmc (194)	-43.145	-0.269
BaNiO3	GaPSe3	P6_3/mmc (194)	-36.347	0.060
BaNiO3	TiPSe3	P6_3/mmc (194)	-42.207	0.218
BaNiO3	InPSe3	P6_3/mmc (194)	-36.895	-0.023
BaNiO3	RuPSe3	P6_3/mmc (194)	-41.814	0.825
BaNiO3	PInSe3	P6_3/mmc (194)	-30.383	0.628
BaNiO3	AuPSe3	P6_3/mmc (194)	-33.784	0.361
BaNiO3	PAlSe3	P6_3/mmc (194)	-34.893	0.372
BaNiO3	NbPSe3	P6_3/mmc (194)	-50.872	0.092