Overview: Te₂

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 42106

Stability
Energy above convex hull [eV/atom]	0.159
Heat of formation [eV/atom]	0.159
Dynamically stable	No

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	3.011	-0.000	0.000	Yes
2	0.000	5.999	0.000	Yes
3	0.000	-0.000	30.000	No

Lengths [Å]	3.011	5.999	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	Te2
Stoichiometry	A
Number of atoms	2
Unit cell area [Å2]	18.065
Thickness [Å]	0.000

Stability

Convex hull

Te2 (2Te-1)
Heat of formation [eV/atom]	0.16
Energy above convex hull [eV/atom]	0.16

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-1.28

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	68.41	-0.32	0.00
yy	-0.01	75.95	0.00
xy	0.00	0.00	4.45

Stiffness tensor eigenvalues
Eigenvalue 0	4.45 N/m
Eigenvalue 1	68.41 N/m
Eigenvalue 2	75.95 N/m

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)	-5.031

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-1
Number of atoms	2
Number of species	1
Formula	Te2
Reduced formula	Te
Stoichiometry	A
Unit cell area [Å2]	18.065
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/1el/Te4
Old uid	Te2-6d314d93f98b
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)
Thickness [Å]	0.000

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]	1.309
Fermi level wrt. vacuum (PBE) [eV]	-5.031
minhessianeig	-1.277
Dynamically stable	No
Energy [eV]	-6.092
ICSD id of parent bulk structure	ICSD 42106
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]	0.159
Heat of formation [eV/atom]	0.159