material

VOF

ID:

mp-768060

DOI:

10.17188/1298168


Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.793 eV

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

Energy Above Hull / Atom
0.056 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
4.08 g/cm3

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

Decomposes To
VOF
Band Gap
0.577 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
TePb (mp-19717) <1 1 1> <0 1 0> 0.014 298.3
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.023 318.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.024 108.5
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.024 323.8
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.024 99.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.035 317.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.037 65.1
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.037 139.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.041 282.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.043 258.6
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.054 260.4
C (mp-48) <0 0 1> <0 1 0> 0.054 79.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.070 251.4
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.073 264.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.073 272.2
Ge (mp-32) <1 1 1> <1 0 0> 0.081 173.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.097 108.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.099 206.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.106 150.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.111 251.4
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.113 251.4
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.119 206.1
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.130 338.1
GaAs (mp-2534) <1 1 1> <1 0 0> 0.135 173.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.135 150.9
SiC (mp-8062) <1 1 1> <1 1 0> 0.151 235.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.152 29.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.153 195.3
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.159 264.9
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.170 198.1
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.174 206.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.180 173.6
SiC (mp-7631) <1 0 0> <0 1 0> 0.180 139.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.193 139.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.194 238.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.197 238.7
C (mp-66) <1 0 0> <1 0 1> 0.211 50.3
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.215 251.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.215 201.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.222 206.1
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.226 298.3
C (mp-48) <1 1 0> <0 1 1> 0.230 99.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.231 88.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.232 353.3
InSb (mp-20012) <1 0 0> <1 1 0> 0.233 88.3
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.236 136.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.236 65.1
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.239 88.3
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.239 258.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.241 260.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
448 17 106 0 0 0
17 218 92 0 0 0
106 92 298 0 0 0
0 0 0 55 0 0
0 0 0 0 76 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
2.4 0.2 -0.9 0 0 0
0.2 5.3 -1.7 0 0 0
-0.9 -1.7 4.2 0 0 0
0 0 0 18.3 0 0
0 0 0 0 13.1 0
0 0 0 0 0 44.8
Shear Modulus GV
81 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
2.79
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O F
Final Energy/Atom
-7.1424 eV
Corrected Energy
-47.6227 eV
-47.6227 eV = -42.8541 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)