material

Mo2O5

ID:

mvc-4607

DOI:

10.17188/1321082


Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
AFM
Formation Energy / Atom
-2.025 eV

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

Energy Above Hull / Atom
0.055 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
4.28 g/cm3

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

Decomposes To
MoO2 + Mo8O23
Band Gap
1.867 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
Pmnm [59]
Hall
P 2ac 2ac 1ac
Point Group
mmm
Crystal System
orthorhombic
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]
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.005 281.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.020 240.9
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.021 307.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.022 72.2
CsI (mp-614603) <1 0 0> <0 1 1> 0.024 307.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.038 137.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.046 275.4
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.046 225.4
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.048 68.8
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.053 268.3
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.057 68.8
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.061 256.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.063 216.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.064 216.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.068 322.0
C (mp-48) <1 0 0> <0 1 0> 0.069 96.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.072 275.4
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.073 307.6
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.074 307.6
Cu (mp-30) <1 1 1> <1 0 1> 0.081 112.7
AlN (mp-661) <1 1 1> <0 0 1> 0.088 86.1
Te2W (mp-22693) <0 0 1> <0 0 1> 0.090 240.9
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.096 307.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.100 154.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.104 216.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.106 53.7
SiC (mp-11714) <1 0 1> <1 0 1> 0.106 225.4
Cu (mp-30) <1 0 0> <1 0 1> 0.110 169.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.116 292.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.117 169.1
GaN (mp-804) <1 0 1> <0 1 1> 0.117 153.8
GaN (mp-804) <0 0 1> <0 0 1> 0.130 172.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.135 216.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.138 281.8
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.139 307.6
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.139 112.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.140 327.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.140 169.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.147 275.4
GaN (mp-804) <1 1 1> <0 1 0> 0.148 338.0
WS2 (mp-224) <1 0 0> <0 0 1> 0.153 137.7
Ni (mp-23) <1 1 1> <1 0 0> 0.156 107.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.161 268.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.166 216.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.166 268.3
Cu (mp-30) <1 1 0> <0 1 1> 0.166 205.1
C (mp-66) <1 0 0> <1 0 1> 0.167 169.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.169 268.3
Ge (mp-32) <1 0 0> <1 0 1> 0.172 169.1
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.192 338.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 75 60 0 0 0
75 222 110 0 0 0
60 110 252 0 0 0
0 0 0 19 0 0
0 0 0 0 40 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
11.3 -3.1 -1.3 0 0 0
-3.1 6.6 -2.1 0 0 0
-1.3 -2.1 5.2 0 0 0
0 0 0 52.2 0 0
0 0 0 0 25.2 0
0 0 0 0 0 26.2
Shear Modulus GV
42 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
1.27
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv O
Final Energy/Atom
-7.1434 eV
Corrected Energy
-121.1546 eV
-121.1546 eV = -100.0077 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 7.0229 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)