material

VFeO4

ID:

mp-850978

DOI:

10.17188/1308878


Material Details

Final Magnetic Moment
10.000 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
-2.102 eV

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

Energy Above Hull / Atom
0.071 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
3.96 g/cm3

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

Decomposes To
V4Fe2O13 + Fe2O3
Band Gap
1.764 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic
  • 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]
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.002 138.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.003 185.1
Ag (mp-124) <1 0 0> <0 1 0> 0.004 138.9
Ni (mp-23) <1 0 0> <0 1 0> 0.005 185.1
Au (mp-81) <1 0 0> <0 1 0> 0.008 138.9
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.008 294.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.016 231.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.016 109.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.018 146.0
AlN (mp-661) <1 0 1> <1 1 0> 0.019 268.7
CdSe (mp-2691) <1 1 0> <0 0 1> 0.020 109.3
CdS (mp-672) <1 0 1> <1 1 1> 0.020 229.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.021 109.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.024 36.4
BN (mp-984) <1 1 1> <1 1 1> 0.026 305.7
AlN (mp-661) <0 0 1> <0 0 1> 0.033 255.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.035 229.2
C (mp-48) <1 1 0> <1 1 0> 0.037 67.2
GaN (mp-804) <0 0 1> <1 1 1> 0.042 152.8
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.044 185.1
C (mp-48) <1 0 0> <1 0 0> 0.055 97.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.058 109.3
Ag (mp-124) <1 1 0> <0 0 1> 0.059 72.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.077 109.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.084 243.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.085 194.7
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.085 277.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.088 243.4
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.088 185.1
C (mp-66) <1 1 1> <0 1 1> 0.091 176.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.091 194.7
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.096 176.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.096 268.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.100 194.7
AlN (mp-661) <1 0 0> <0 0 1> 0.101 109.3
Cu (mp-30) <1 1 0> <0 1 1> 0.104 294.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.105 243.4
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.126 327.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.126 109.3
TiO2 (mp-390) <0 0 1> <1 1 1> 0.145 229.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.148 231.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.149 109.3
Au (mp-81) <1 1 0> <0 0 1> 0.149 72.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.150 109.3
Ni (mp-23) <1 1 0> <0 1 1> 0.152 176.7
Si (mp-149) <1 0 0> <1 0 0> 0.173 243.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.179 243.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.183 194.7
WS2 (mp-224) <0 0 1> <0 1 0> 0.184 231.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.185 231.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
373 67 177 0 0 0
67 169 30 0 0 0
177 30 242 0 0 0
0 0 0 63 0 0
0 0 0 0 107 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.2 -3 0 0 0
-1.2 6.4 0.1 0 0 0
-3 0.1 6.4 0 0 0
0 0 0 15.9 0 0
0 0 0 0 9.4 0
0 0 0 0 0 22.2
Shear Modulus GV
77 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
17
U Values
Fe: 5.3 eV
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv Fe_pv O
Final Energy/Atom
-7.1110 eV
Corrected Energy
-99.7808 eV
-99.7808 eV = -85.3325 eV (uncorrected energy) - 8.8300 eV (MP Advanced Correction) - 5.6183 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)