Overview: Mo₂Te₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.323
Heat of formation [eV/atom]	0.070
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	4.060	0.000	0.000	Yes
2	-2.030	3.516	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	4.060	4.060	18.856
Angles [°]	90.000	90.000	119.996

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	Mo2Te2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	14.276
Thickness [Å]	4.239

Stability

Convex hull

Mo2Te2 (2MoTe-2)
Heat of formation [eV/atom]	0.07
Energy above convex hull [eV/atom]	0.32

Monolayers from C2DB
MoTe2 (1MoTe2-1)	-0.30 eV/atom
Mo2Te4 (2MoTe2-1)	-0.29 eV/atom
MoTe2 (1MoTe2-2)	-0.13 eV/atom
Mo7Te12 (1Mo7Te12-1)	-0.11 eV/atom
Mo2Te6 (2MoTe3-1)	-0.05 eV/atom
Mo2Te2 (2MoTe-1)	-0.03 eV/atom
Mo2Te2, (2MoTe-2)	0.07 eV/atom
Mo2Te2 (2MoTe-3)	0.09 eV/atom
Mo2Te2 (2MoTe-4)	0.09 eV/atom
Te2 (2Te-1)	0.16 eV/atom
Te2 (2Te-2)	0.29 eV/atom
MoTe2 (1MoTe2-3)	0.34 eV/atom
Mo2Te2 (2MoTe-5)	0.41 eV/atom
Mo2Te4 (2MoTe2-2)	0.52 eV/atom

Bulk crystals from OQMD123
Mo2Te4	-0.30 eV/atom
Mo6Te8	-0.29 eV/atom
Mo	0.00 eV/atom
Te3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-2.11

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	45.06	98.68	0.00
yy	98.56	44.79	-0.01
xy	-0.01	0.00	-52.76

Stiffness tensor eigenvalues
Eigenvalue 0	-53.70 N/m
Eigenvalue 1	-52.76 N/m
Eigenvalue 2	143.55 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)	-3.973

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Te	-0.39
1	Te	-0.39
2	Mo	0.39
3	Mo	0.38

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	19.543
Interband polarizability (y) [Å]	19.049
Interband polarizability (z) [Å]	0.527
Plasma frequency (x) [eV Å0.5]	3.741
Plasma frequency (y) [eV Å0.5]	3.763

Miscellaneous

Miscellaneous details
Unique ID	2MoTe-2
Number of atoms	4
Number of species	2
Formula	Mo2Te2
Reduced formula	MoTe
Stoichiometry	AB
Unit cell area [Å2]	14.276
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/MoTe/Mo2Te2-7ab8f72bfbb8
Old uid	Mo2Te2-7ab8f72bfbb8
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]	4.239
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.505
Fermi level wrt. vacuum (PBE) [eV]	-3.973
minhessianeig	-2.114
Dynamically stable	No
Interband polarizability (x) [Å]	19.543
Interband polarizability (y) [Å]	19.049
Interband polarizability (z) [Å]	0.527
Plasma frequency (x) [eV Å0.5]	3.741
Plasma frequency (y) [eV Å0.5]	3.763
Energy [eV]	-28.533
Magnetic	No
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]	0.323
Heat of formation [eV/atom]	0.070