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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.421
Heat of formation [eV/atom] -1.085
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.933 -0.000 0.000 Yes
2 -1.466 2.540 0.000 Yes
3 -0.000 0.000 19.713 No
Lengths [Å] 2.933 2.933 19.713
Angles [°] 90.000 90.000 120.000

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 Mo2O2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 7.449
Thickness [Å] 4.697

Mo2O2 (2MoO-1)
Heat of formation [eV/atom] -1.08
Energy above convex hull [eV/atom] 0.42
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

AB/2MoO/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.55

Cij (N/m) xx yy xy
xx 132.15 78.05 0.07
yy 79.99 136.08 0.07
xy 0.00 0.00 57.74
Stiffness tensor eigenvalues
Eigenvalue 0 55.08 N/m
Eigenvalue 1 57.74 N/m
Eigenvalue 2 213.16 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -6.495
DOS BZ

AB/2MoO/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Mo 0.97
1 Mo 1.04
2 O -1.01
3 O -1.01

AB/2MoO/1/rpa-pol-x.png AB/2MoO/1/rpa-pol-z.png
AB/2MoO/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 22.621
Interband polarizability (y) [Å] 22.621
Interband polarizability (z) [Å] 0.485
Plasma frequency (x) [eV Å0.5] 4.969
Plasma frequency (y) [eV Å0.5] 4.969

Miscellaneous details
Unique ID 2MoO-1
Number of atoms 4
Number of species 2
Formula Mo2O2
Reduced formula MoO
Stoichiometry AB
Unit cell area [Å2] 7.449
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/MoO/Mo2O2-3b2f590d43e0
Old uid Mo2O2-3b2f590d43e0
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] 4.697
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] 5.452
Fermi level wrt. vacuum (PBE) [eV] -6.495
minhessianeig -3.552
Dynamically stable No
Interband polarizability (x) [Å] 22.621
Interband polarizability (y) [Å] 22.621
Interband polarizability (z) [Å] 0.485
Plasma frequency (x) [eV Å0.5] 4.969
Plasma frequency (y) [eV Å0.5] 4.969
Energy [eV] -36.992
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] 0.421
Heat of formation [eV/atom] -1.085