material

MoO2

ID:

mvc-15431

DOI:

10.17188/1319455


Material Details

Final Magnetic Moment
0.008 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.496 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.654 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.42 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MoO2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3m [166]
Hall
-P 3* 2
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <1 0 0> <0 0 1> -1.891 295.6
TeO2 (mp-2125) <1 0 0> <0 0 1> -1.732 212.2
TiO2 (mp-390) <1 0 1> <0 0 1> -1.687 159.2
TeO2 (mp-2125) <0 0 1> <0 0 1> -1.563 128.8
PbSe (mp-2201) <1 0 0> <0 0 1> -1.292 310.7
MgF2 (mp-1249) <1 0 1> <0 0 1> -1.272 181.9
ZrO2 (mp-2858) <1 0 1> <0 0 1> -1.247 212.2
TiO2 (mp-2657) <0 0 1> <0 0 1> -1.196 174.3
GaN (mp-804) <1 1 0> <0 0 1> -1.196 174.3
GaSb (mp-1156) <1 0 0> <0 0 1> -1.195 310.7
CdS (mp-672) <1 1 0> <0 0 1> -1.120 348.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> -1.119 128.8
NaCl (mp-22862) <1 0 0> <0 0 1> -1.119 159.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> -1.113 310.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> -1.008 159.2
SiC (mp-8062) <1 1 0> <0 0 1> -1.001 189.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> -0.961 234.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> -0.922 257.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.921 106.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> -0.896 136.4
AlN (mp-661) <1 1 0> <0 0 1> -0.880 136.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> -0.850 318.3
CdTe (mp-406) <1 0 0> <0 0 1> -0.828 265.3
InSb (mp-20012) <1 0 0> <0 0 1> -0.808 265.3
CdS (mp-672) <1 1 1> <0 0 1> -0.780 204.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.755 83.4
SiC (mp-7631) <1 1 0> <0 0 1> -0.726 242.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> -0.704 136.4
TiO2 (mp-390) <1 1 1> <0 0 1> -0.701 272.8
C (mp-48) <1 1 1> <0 0 1> -0.699 265.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -0.694 325.9
CdS (mp-672) <1 0 0> <0 0 1> -0.638 174.3
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.622 174.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.612 212.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.572 318.3
Te2W (mp-22693) <0 0 1> <0 0 1> -0.558 197.0
C (mp-48) <1 0 1> <0 0 1> -0.548 204.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> -0.541 280.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> -0.511 219.8
C (mp-66) <1 0 0> <0 0 1> -0.436 37.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> -0.421 219.8
TiO2 (mp-2657) <1 0 1> <0 0 1> -0.412 280.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.395 318.3
ZnO (mp-2133) <1 1 1> <0 0 1> -0.394 288.0
MoSe2 (mp-1634) <1 0 1> <1 1 0> -0.393 159.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> -0.392 159.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> -0.365 159.2
GaTe (mp-542812) <1 0 0> <0 0 1> -0.320 310.7
BN (mp-984) <1 0 1> <1 1 1> -0.317 79.9
SiO2 (mp-6930) <1 0 0> <0 0 1> -0.313 197.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
100 253 9 -17 -0 0
253 100 9 17 0 0
9 9 9 0 -0 0
-17 17 0 2 0 0
-0 0 -0 0 2 -17
0 0 0 0 -17 -76
Compliance Tensor Sij (10-12Pa-1)
0.5 2.5 -3.1 -20.7 0 0
2.5 0.5 -3.1 20.7 0 0
-3.1 -3.1 117.4 0 0 0
-20.7 20.7 0 189 0 0
0 0 0 0 189 -41.4
0 0 0 0 -41.4 -4
Shear Modulus GV
-19 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
-6.80
Poisson's Ratio
0.55

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv O
Final Energy/Atom
-6.7619 eV
Corrected Energy
-25.2214 eV
-25.2214 eV = -20.2858 eV (uncorrected energy) - 3.5310 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)