Overview: Mo₂Te₄

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	Manti22_pushed

Stability
Energy above convex hull [eV/atom]	0.013
Heat of formation [eV/atom]	-0.288
Dynamically stable	Yes

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	7.242	0.200	0.000	Yes
2	-1.726	2.986	0.000	Yes
3	-0.000	-0.000	18.729	No

Lengths [Å]	7.245	3.449	18.729
Angles [°]	90.000	90.000	118.445

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	15
Layer group	p2_1/m11
Space group number (bulk in AA-stacking)	11
Space group (bulk in AA-stacking)	P2_1/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Mo2Te4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	21.971
Thickness [Å]	4.125

Stability

Convex hull

Mo2Te4 (2MoTe2-1)
Heat of formation [eV/atom]	-0.29
Energy above convex hull [eV/atom]	0.01

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]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	95.76	25.88	1.11
yy	25.81	77.30	21.06
xy	1.36	21.43	45.27

Stiffness tensor eigenvalues
Eigenvalue 0	32.63 N/m
Eigenvalue 1	69.09 N/m
Eigenvalue 2	116.61 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)	-4.487

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mo	0.56
1	Te	-0.27
2	Te	-0.27
3	Mo	0.56
4	Te	-0.29
5	Te	-0.29

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	17.081
Interband polarizability (y) [Å]	22.815
Interband polarizability (z) [Å]	0.479
Plasma frequency (x) [eV Å0.5]	3.113
Plasma frequency (y) [eV Å0.5]	3.191

Miscellaneous

Miscellaneous details
Unique ID	2MoTe2-1
Number of atoms	6
Number of species	2
Formula	Mo2Te4
Reduced formula	MoTe2
Stoichiometry	AB2
Unit cell area [Å2]	21.971
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/2/Mo2Te4-AB2-2-i-0
Old uid	Mo2Te4-85e3b573921d
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	4.125
Structure origin	Manti22_pushed
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.679
Fermi level wrt. vacuum (PBE) [eV]	-4.487
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	17.081
Interband polarizability (y) [Å]	22.815
Interband polarizability (z) [Å]	0.479
Plasma frequency (x) [eV Å0.5]	3.113
Plasma frequency (y) [eV Å0.5]	3.191
Energy [eV]	-36.949
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]	0.013
Heat of formation [eV/atom]	-0.288