Overview: Mo₂Te₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.343
Heat of formation [eV/atom]	0.091
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.285	-0.000	0.000	Yes
2	-1.643	2.844	0.000	Yes
3	0.000	-0.000	20.759	No

Lengths [Å]	3.285	3.284	20.759
Angles [°]	90.000	90.000	120.021

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]	9.341
Thickness [Å]	5.949

Stability

Convex hull

Mo2Te2 (2MoTe-4)
Heat of formation [eV/atom]	0.09
Energy above convex hull [eV/atom]	0.34

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

Miscellaneous

Miscellaneous details
Unique ID	2MoTe-4
Number of atoms	4
Number of species	2
Formula	Mo2Te2
Reduced formula	MoTe
Stoichiometry	AB
Unit cell area [Å2]	9.341
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/MoTe/Mo2Te2-4827405ecfb5
Old uid	Mo2Te2-f15849d345f7
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164

Miscellaneous details
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	5.949
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-28.449
Energy above convex hull [eV/atom]	0.343
Heat of formation [eV/atom]	0.091