Overview: Mo₂O₄

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.186
Heat of formation [eV/atom]	-1.821
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	2.935	-0.000	0.000	Yes
2	-0.000	5.018	0.000	Yes
3	-0.000	0.000	17.327	No

Lengths [Å]	2.935	5.018	17.327
Angles [°]	90.000	90.000	90.000

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	Mo2O4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	14.729
Thickness [Å]	2.619

Stability

Convex hull

Mo2O4 (2MoO2-1)
Heat of formation [eV/atom]	-1.82
Energy above convex hull [eV/atom]	0.19

Monolayers from C2DB
Mo2O6 (2MoO3-1)	-2.00 eV/atom
Mo2O6 (2MoO3-2)	-1.99 eV/atom
MoO2 (1MoO2-1)	-1.98 eV/atom
Mo2O4, (2MoO2-1)	-1.82 eV/atom
Mo2O5 (1Mo2O5-1)	-1.75 eV/atom
MoO2 (1MoO2-2)	-1.67 eV/atom
MoO2 (1MoO2-3)	-1.47 eV/atom
Mo2O2 (2MoO-1)	-1.08 eV/atom
Mo2O2 (2MoO-2)	-0.79 eV/atom
Mo2O2 (2MoO-3)	-0.53 eV/atom

Bulk crystals from OQMD123
Mo4O8	-2.01 eV/atom
Mo8O24	-2.00 eV/atom
Mo	0.00 eV/atom
O8	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	206.81	32.24	-0.00
yy	32.79	195.20	-0.00
xy	0.00	0.00	85.70

Stiffness tensor eigenvalues
Eigenvalue 0	85.70 N/m
Eigenvalue 1	167.97 N/m
Eigenvalue 2	234.03 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)	-6.688

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mo	1.99
1	O	-0.96
2	O	-0.96
3	Mo	1.99
4	O	-1.03
5	O	-1.03

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	19.169
Interband polarizability (y) [Å]	6.580
Interband polarizability (z) [Å]	0.270
Plasma frequency (x) [eV Å0.5]	2.784
Plasma frequency (y) [eV Å0.5]	3.886

Miscellaneous

Miscellaneous details
Unique ID	2MoO2-1
Number of atoms	6
Number of species	2
Formula	Mo2O4
Reduced formula	MoO2
Stoichiometry	AB2
Unit cell area [Å2]	14.729
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoO2/Mo2O4-2ac13b092c4c
Old uid	Mo2O4-2ac13b092c4c
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]	2.619
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]	3.846
Fermi level wrt. vacuum (PBE) [eV]	-6.688
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	19.169
Interband polarizability (y) [Å]	6.580
Interband polarizability (z) [Å]	0.270
Plasma frequency (x) [eV Å0.5]	2.784
Plasma frequency (y) [eV Å0.5]	3.886
Energy [eV]	-53.826
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]	0.186
Heat of formation [eV/atom]	-1.821