Overview: Se₂

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.214
Heat of formation [eV/atom]	0.214
Dynamically stable	Unknown

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	2.638	-0.000	0.000	Yes
2	0.000	5.288	0.000	Yes
3	0.000	-0.000	30.000	No

Lengths [Å]	2.638	5.288	30.000
Angles [°]	90.000	90.000	90.000

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	Se2
Stoichiometry	A
Number of atoms	2
Unit cell area [Å2]	13.950
Thickness [Å]	0.000

Stability

Convex hull

Se2 (2Se-1)
Heat of formation [eV/atom]	0.21
Energy above convex hull [eV/atom]	0.21

Monolayers from C2DB
Se2, (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
Se3	0.00 eV/atom

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.529

Miscellaneous

Miscellaneous details
Unique ID	2Se-1
Number of atoms	2
Number of species	1
Formula	Se2
Reduced formula	Se
Stoichiometry	A
Unit cell area [Å2]	13.950
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A/Se/Se2-901c378ec312
Old uid	Se2-3a2818b475fb
Space group (bulk in AA-stacking)	P4/mmm
Space group number (bulk in AA-stacking)	123
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	61
Layer group	p4/mmm
2D Bravais type	Square (tp)

Miscellaneous details
Thickness [Å]	0.000
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	1.278
Fermi level wrt. vacuum (PBE) [eV]	-5.529
Dynamically stable	Unknown
Energy [eV]	-6.538
Magnetic	No
Total magnetic moment [μB]	0.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.214
Heat of formation [eV/atom]	0.214