Overview: Mo₂O₂

Structure info
Layer group	pm11
Layer group number	11
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.716
Heat of formation [eV/atom]	-0.789
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	2.865	-0.000	0.000	Yes
2	0.000	4.920	0.000	Yes
3	0.000	0.000	17.190	No

Lengths [Å]	2.865	4.920	17.190
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	11
Layer group	pm11
Space group number (bulk in AA-stacking)	6
Space group (bulk in AA-stacking)	Pm
Point group	m
Inversion symmetry	No

Structure data
Formula	Mo2O2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	14.095
Thickness [Å]	2.286

Stability

Convex hull

Mo2O2 (2MoO-2)
Heat of formation [eV/atom]	-0.79
Energy above convex hull [eV/atom]	0.72

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]

-2.93

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	109.98	34.62	0.00
yy	35.07	66.98	0.00
xy	0.00	0.00	26.05

Stiffness tensor eigenvalues
Eigenvalue 0	26.05 N/m
Eigenvalue 1	47.54 N/m
Eigenvalue 2	129.43 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)	-5.489

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mo	0.79
1	O	-1.00
2	Mo	1.32
3	O	-1.11

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	25.769
Interband polarizability (y) [Å]	23.285
Interband polarizability (z) [Å]	0.528
Plasma frequency (x) [eV Å0.5]	7.252
Plasma frequency (y) [eV Å0.5]	7.803

Miscellaneous

Miscellaneous details
Unique ID	2MoO-2
Number of atoms	4
Number of species	2
Formula	Mo2O2
Reduced formula	MoO
Stoichiometry	AB
Unit cell area [Å2]	14.095
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/MoO/Mo2O2-5039bdeff218
Old uid	Mo2O2-5039bdeff218
Space group (bulk in AA-stacking)	Pm
Space group number (bulk in AA-stacking)	6
Point group	m
Inversion symmetry	No
Layer group number	11
Layer group	pm11
2D Bravais type	Rectangular (op)
Thickness [Å]	2.286
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]	3.237
Fermi level wrt. vacuum (PBE) [eV]	-5.489
minhessianeig	-2.931
Dynamically stable	No
Interband polarizability (x) [Å]	25.769
Interband polarizability (y) [Å]	23.285
Interband polarizability (z) [Å]	0.528
Plasma frequency (x) [eV Å0.5]	7.252
Plasma frequency (y) [eV Å0.5]	7.803
Energy [eV]	-35.809
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]	0.716
Heat of formation [eV/atom]	-0.789