Overview: Mo₂O₆

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 (PBE) [eV]	2.067
Band gap (HSE06) [eV]	3.738

Repeat: 1234   Download: 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

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

Stability

Convex hull

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Deformation potentials

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

Stiffness tensor

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.067
Direct band gap (PBE)	2.899
Valence band maximum wrt. vacuum (PBE)	-8.544
Conduction band minimum wrt. vacuum (PBE)	-6.476

Electronic band structure (HSE06@PBE)

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

Effective masses

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

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

Electronic properties

Born charges

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

Bader charges

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

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	2.474
Interband polarizability (y) [Å]	2.043
Interband polarizability (z) [Å]	0.405

Infrared polarizability

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

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 (PBE) [eV]	2.067
Direct band gap (PBE) [eV]	2.899
gap_dir_nosoc	2.902
Vacuum level [eV]	2.335
Fermi level wrt. vacuum (PBE) [eV]	-7.510
Valence band maximum wrt. vacuum (PBE) [eV]	-8.544
Conduction band minimum wrt. vacuum (PBE) [eV]	-6.476

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.738
Direct band gap (HSE06) [eV]	4.644
Fermi level wrt. vacuum (HSE) [eV]	-7.807
Valence band maximum wrt. vacuum (HSE06) [eV]	-9.675
Conduction band minimum wrt. 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