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Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 80577
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -2.003
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 2.067
Band gap (HSE06) [eV] 3.738
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.673 -0.000 0.000 Yes
2 -0.000 3.944 0.000 Yes
3 0.000 -0.000 36.138 No
Lengths [Å] 3.673 3.944 36.138
Angles [°] 90.000 90.000 90.000

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 Mo2O6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 14.485
Thickness [Å] 6.341

Mo2O6 (2MoO3-1)
Heat of formation [eV/atom] -2.00
Energy above convex hull [eV/atom] 0.00
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

AB3/2MoO3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 0.55 -6.25 0.00
X 2.55 -1.02 0.00
S 1.33 -7.60 0.00
Y 1.52 1.46 -0.00
kVBM 1.33 -7.60 0.00
xx yy xy
Band gap [eV] -2.81 17.65 -0.00
DCB [eV] xx yy xy
Γ -1.48 10.05 0.00
X -1.36 -3.21 0.00
S 0.41 -4.76 -0.00
Y -0.48 -4.54 -0.00
kCBM -1.48 10.05 0.00

Cij (N/m) xx yy xy
xx 135.63 17.30 -0.00
yy 16.58 83.72 -0.00
xy 0.00 0.00 83.69
Stiffness tensor eigenvalues
Eigenvalue 0 78.68 N/m
Eigenvalue 1 83.69 N/m
Eigenvalue 2 140.67 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 3.738
Direct band gap (HSE06) [eV] 4.644
Valence band maximum wrt. vacuum level (HSE06) [eV] -9.675
Conduction band minimum vs. vacuum (HSE06) [eV] -5.938

VBM
Property (VBM) Value
Min eff. mass 1.06 m0
Max eff. mass 2.18 m0
DOS eff. mass 1.49 m0
Crystal coordinates [0.498, 0.500]
Warping parameter -0.003
Barrier height > 18.6 meV
Distance to barrier > 0.017 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.64 m0
Max eff. mass 0.94 m0
DOS eff. mass 0.78 m0
Crystal coordinates [0.000, 0.000]
Warping parameter 0.001
Barrier height > 44.5 meV
Distance to barrier > 0.017 Å-1

ZMoij ux uy uz
Px 7.62 -0.00 0.00
Py -0.00 6.23 0.31
Pz 0.00 0.20 1.29
ZOij ux uy uz
Px -5.93 -0.00 -0.00
Py -0.00 -1.11 0.32
Pz 0.00 0.06 -0.45
ZOij ux uy uz
Px -1.18 -0.00 0.00
Py 0.00 -4.52 -0.30
Pz 0.00 -0.16 -0.17
ZOij ux uy uz
Px -0.52 0.00 0.00
Py -0.00 -0.59 -0.33
Pz -0.00 -0.09 -0.67
ZMoij ux uy uz
Px 7.62 -0.00 -0.00
Py 0.00 6.22 0.31
Pz 0.00 0.20 1.29
ZOij ux uy uz
Px -5.93 0.00 0.00
Py -0.00 -1.11 0.32
Pz -0.00 0.06 -0.45
ZOij ux uy uz
Px -1.18 0.00 0.00
Py -0.00 -4.52 -0.30
Pz 0.00 -0.16 -0.17
ZOij ux uy uz
Px -0.52 0.00 0.00
Py 0.00 -0.59 -0.33
Pz -0.00 -0.09 -0.67

Atom No. Chemical symbol Charges [|e|]
0 Mo 2.64
1 Mo 2.65
2 O -1.07
3 O -1.07
4 O -0.90
5 O -0.90
6 O -0.67
7 O -0.67

AB3/2MoO3/1/rpa-pol-x.png AB3/2MoO3/1/rpa-pol-z.png
AB3/2MoO3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.474
Interband polarizability (y) [Å] 2.043
Interband polarizability (z) [Å] 0.405

AB3/2MoO3/1/ir-pol-x.png AB3/2MoO3/1/ir-pol-z.png
AB3/2MoO3/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 14.52
Phonons only (y) 2.84
Phonons only (z) 0.07
Total (phonons + electrons) (x) 17.00
Total (phonons + electrons) (y) 4.88
Total (phonons + electrons) (z) 0.47

Miscellaneous details
Unique ID 2MoO3-1
Number of atoms 8
Number of species 2
Formula Mo2O6
Reduced formula MoO3
Stoichiometry AB3
Unit cell area [Å2] 14.485
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Mo2O6
Old uid Mo2O6-21fc9257c84c
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] 6.341
Structure origin exfoliated02-21
Band gap [eV] 2.067
gap_dir 2.899
gap_dir_nosoc 2.902
Vacuum level [eV] 2.335
Fermi level [eV] -5.175
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 3.738
Direct band gap (HSE06) [eV] 4.644
Valence band maximum wrt. vacuum level (HSE06) [eV] -9.675
Conduction band minimum vs. vacuum (HSE06) [eV] -5.938
Interband polarizability (x) [Å] 2.474
Interband polarizability (y) [Å] 2.043
Interband polarizability (z) [Å] 0.405
Static polarizability (phonons) (x) [Å] 14.522
Static polarizability (phonons + electrons) (x) [Å] 16.996
Static polarizability (phonons) (y) [Å] 2.841
Static polarizability (phonons + electrons) (y) [Å] 4.884
Static polarizability (phonons) (z) [Å] 0.069
Static polarizability (phonons + electrons) (z) [Å] 0.474
Energy [eV] -69.176
ICSD id of parent bulk structure ICSD 80577
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] 0.000
Heat of formation [eV/atom] -2.003