1MoO2-1

Atoms: MoO₂ Convex hull Stiffness tensor Phonons Deformation potentials Band structure and DOS Effective masses Electronic band structure (HSE06@PBE) Electronic band structure (G₀W₀@PBE) Born charges Second harmonic generation Optical polarizability Infrared polarizability Raman spectrum Optical absorption (BSE and RPA) Bader charges Piezoelectric tensor Shift current Miscellaneous

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.028
Heat of formation [eV/atom]	-1.979
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.912
Band gap (HSE06) [eV]	1.651
Band gap (G₀W₀) [eV]	2.317

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	2.820	0.000	0.000	Yes
2	-1.410	2.443	0.000	Yes
3	0.000	-0.000	17.450	No

Lengths [Å]	2.820	2.820	17.450
Angles [°]	90.000	90.000	120.000

MoO₂ (1MoO2-1)
Heat of formation [eV/atom]	-1.98
Energy above convex hull [eV/atom]	0.03

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

C_ij (N/m)	xx	yy	xy
xx	234.09	84.54	-0.01
yy	84.49	234.00	-0.01
xy	0.00	0.00	149.57

Stiffness tensor eigenvalues
Eigenvalue 0	149.53 N/m
Eigenvalue 1	149.57 N/m
Eigenvalue 2	318.56 N/m

Property	Value
Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB (eV)	xx	yy	xy
Γ	4.42	4.42	-0.01
M	-0.95	3.36	-3.70
K	0.14	0.15	-0.02
k_VBM	4.42	4.42	-0.01

	xx	yy	xy
Band Gap	-11.15	-11.14	-0.01

D_CB (eV)	xx	yy	xy
Γ	0.86	0.94	-0.02
M	-8.88	-7.88	-0.89
K	-6.74	-6.72	-0.02
k_CBM	-6.74	-6.72	-0.02

Property (VBM)	Value
Min eff. mass	0.76 m₀
Max eff. mass	0.76 m₀
DOS eff. mass	0.76 m₀
Crystal coordinates	[0.000, 0.000]
Warping parameter	-0.000
Barrier height	> 128.5 meV
Distance to barrier	> 0.0256 Å^-1

Property (CBM)	Value
Min eff. mass	0.42 m₀
Max eff. mass	0.42 m₀
DOS eff. mass	0.42 m₀
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 188.9 meV
Distance to barrier	> 0.0256 Å^-1

Property	Value
KVP: Band gap (HSE06) [eV]	1.65
KVP: Direct band gap (HSE06) [eV]	2.43
Valence band maximum wrt. vacuum level (HSE06)	-6.98 eV
Conduction band minimum wrt. vacuum level (HSE06)	-5.33 eV

Property	Value
Band gap (G₀W₀) [eV]	2.32
Direct band gap (G₀W₀) [eV]	2.83
Valence band maximum wrt. vacuum level (G₀W₀)	-6.91 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.60 eV

Z^Mo_ij	u_x	u_y	u_z
P_x	2.92	-0.00	0.00
P_y	-0.00	2.92	0.00
P_z	-0.00	-0.00	0.43

Z^O_ij	u_x	u_y	u_z
P_x	-1.46	0.00	0.00
P_y	0.00	-1.46	-0.00
P_z	-0.00	-0.00	-0.22

Z^O_ij	u_x	u_y	u_z
P_x	-1.46	0.00	-0.00
P_y	0.00	-1.46	0.00
P_z	0.00	0.00	-0.22

Element	Relations
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Properties
Static interband polarizability at (x) [Å]	4.012
Static interband polarizability at (y) [Å]	4.012
Static interband polarizability at (z) [Å]	0.247
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000

Static polarizability	[Å]
Phonons only (x)	0.79
Phonons only (y)	0.79
Phonons only (z)	0.01
Total (phonons + electrons) (x)	4.80
Total (phonons + electrons) (y)	4.81
Total (phonons + electrons) (z)	0.26

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	479.6	2
Mode 3	537.6	2
Mode 4	715.1	1
Mode 5	741.	1

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.79

#	Chemical symbol	Charges [\|e\|]
0	Mo	1.88
1	O	-0.94
2	O	-0.94

c_ij (e/Å^dim-1)	xx	yy	xy
x	0.00	0.00	-0.18
y	-0.18	0.18	-0.00
z	-0.00	0.00	-0.00

c^clamped_ij (e/Å^dim-1)	xx	yy	xy
x	0.00	0.00	-0.24
y	-0.24	0.24	0.00
z	0.00	0.00	0.00

Element	Relations
yyy	yyy=-xyx=-yxx=-xxy
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Miscellaneous details
Unique ID	1MoO2-1
Number of atoms	3
Number of species	2
Formula	MoO₂
Reduced formula	MoO₂
Stoichiometry	AB₂
Unit cell area [Å²]	6.889
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoO2/MoO2-152bd69757aa
Old uid	MoO2-152bd69757aa
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.912
gap_dir	1.691
gap_dir_nosoc	1.746
Vacuum level [eV]	4.128
Fermi level [eV]	-2.085
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.651
gap_dir_hse	2.428
vbm_hse	-2.856
cbm_hse	-1.205

Miscellaneous details
Band gap (G₀W₀) [eV]	2.317
gap_dir_gw	2.834
vbm_gw	-2.785
cbm_gw	-0.468
E_B	0.788
Static interband polarizability at (x) [Å]	4.012
Static interband polarizability at (y) [Å]	4.012
Static interband polarizability at (z) [Å]	0.247
Static polarizability (phonons) (x) [Å]	0.787
Static polarizability (phonons + electrons) (x) [Å]	4.799
Static polarizability (phonons) (y) [Å]	0.795
Static polarizability (phonons + electrons) (y) [Å]	4.807
Static polarizability (phonons) (z) [Å]	0.009
Static polarizability (phonons + electrons) (z) [Å]	0.256
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000
Energy [eV]	-27.388
Magnetic state	NM
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]	0.028
Heat of formation [eV/atom]	-1.979

Atoms: MoO2

Convex hull

Stiffness tensor

Phonons

Deformation potentials

Band structure and DOS

Effective masses

Electronic band structure (HSE06@PBE)

Electronic band structure (G₀W₀@PBE)

Born charges

Second harmonic generation

Optical polarizability

Infrared polarizability

Raman spectrum

Optical absorption (BSE and RPA)

Bader charges

Piezoelectric tensor

Shift current

Miscellaneous