Overview: SeY

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.711
Heat of formation [eV/atom]	-1.077
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.908	0.646	0.000	Yes
2	-0.638	3.854	0.000	Yes
3	-0.000	-0.000	15.006	No

Lengths [Å]	3.961	3.906	15.006
Angles [°]	90.000	90.000	90.014

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	61
Layer group	p4/mmm
Space group number (bulk in AA-stacking)	123
Space group (bulk in AA-stacking)	P4/mmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	YSe
Stoichiometry	AB
Number of atoms	2
Unit cell area [Å2]	15.472
Thickness [Å]	0.006

Stability

Convex hull

SeY (1SeY-1)
Heat of formation [eV/atom]	-1.08
Energy above convex hull [eV/atom]	0.71

Monolayers from C2DB
Y2Se6 (2YSe3-1)	-1.22 eV/atom
SeY, (1SeY-1)	-1.08 eV/atom
YSe2 (1YSe2-1)	-0.92 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
SeY	-1.79 eV/atom
Se3	0.00 eV/atom
Y2	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1SeY-1
Number of atoms	2
Number of species	2
Formula	YSe
Reduced formula	YSe
Stoichiometry	AB
Unit cell area [Å2]	15.472
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB/SeY/SeY-1703f784e756
Old uid	SeY-5175edc62aa4
Space group (bulk in AA-stacking)	P4/mmm
Space group number (bulk in AA-stacking)	123

Miscellaneous details
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	61
Layer group	p4/mmm
2D Bravais type	Square (tp)
Thickness [Å]	0.006
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-10.328
Energy above convex hull [eV/atom]	0.711
Heat of formation [eV/atom]	-1.077