Overview: Mo₂Te₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.666
Heat of formation [eV/atom]	0.414
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	3.268	0.000	0.000	Yes
2	-1.634	2.830	0.000	Yes
3	0.000	0.000	21.387	No

Lengths [Å]	3.268	3.268	21.387
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	Mo2Te2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	9.248
Thickness [Å]	6.372

Stability

Convex hull

Mo2Te2 (2MoTe-5)
Heat of formation [eV/atom]	0.41
Energy above convex hull [eV/atom]	0.67

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]

-3.98

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	133.91	10.03	0.01
yy	9.84	133.96	0.01
xy	0.00	0.00	126.40

Stiffness tensor eigenvalues
Eigenvalue 0	124.00 N/m
Eigenvalue 1	126.40 N/m
Eigenvalue 2	143.87 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)	-4.309

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mo	0.22
1	Mo	0.29
2	Te	-0.26
3	Te	-0.26

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	88.523
Interband polarizability (y) [Å]	88.523
Interband polarizability (z) [Å]	1.008
Plasma frequency (x) [eV Å0.5]	4.319
Plasma frequency (y) [eV Å0.5]	4.319

Miscellaneous

Miscellaneous details
Unique ID	2MoTe-5
Number of atoms	4
Number of species	2
Formula	Mo2Te2
Reduced formula	MoTe
Stoichiometry	AB
Unit cell area [Å2]	9.248
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/MoTe/Mo2Te2-79ae135d729d
Old uid	Mo2Te2-79ae135d729d
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	6.372
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]	6.201
Fermi level wrt. vacuum (PBE) [eV]	-4.309
minhessianeig	-3.979
Dynamically stable	No
Interband polarizability (x) [Å]	88.523
Interband polarizability (y) [Å]	88.523
Interband polarizability (z) [Å]	1.008
Plasma frequency (x) [eV Å0.5]	4.319
Plasma frequency (y) [eV Å0.5]	4.319
Energy [eV]	-27.158
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]	0.666
Heat of formation [eV/atom]	0.414