Overview: Te₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 52499

Stability
Energy above convex hull [eV/atom]	0.285
Heat of formation [eV/atom]	0.285
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	4.943	0.000	0.000	Yes
2	-2.472	4.281	0.000	Yes
3	0.000	-0.000	31.525	No

Lengths [Å]	4.943	4.943	31.525
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Te2
Stoichiometry	A
Number of atoms	2
Unit cell area [Å2]	21.160
Thickness [Å]	0.757

Stability

Convex hull

Te2 (2Te-2)
Heat of formation [eV/atom]	0.29
Energy above convex hull [eV/atom]	0.29

Monolayers from C2DB
Te2 (2Te-1)	0.16 eV/atom
Te2, (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
Te3	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)	-4.783

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Te	0.00
1	Te	-0.00

Miscellaneous

Miscellaneous details
Unique ID	2Te-2
Number of atoms	2
Number of species	1
Formula	Te2
Reduced formula	Te
Stoichiometry	A
Unit cell area [Å2]	21.160
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/1el/Te6
Old uid	Te2-879cd14c59d7
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	0.757

Miscellaneous details
Structure origin	exfoliated02-21
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	1.076
Fermi level wrt. vacuum (PBE) [eV]	-4.783
Dynamically stable	Unknown
Energy [eV]	-5.839
ICSD id of parent bulk structure	ICSD 52499
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]	0.285
Heat of formation [eV/atom]	0.285