material

VFeO4

ID:

mp-18949

DOI:

10.17188/1193724


Tags: Iron(III) vanadate - II

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
Unknown
Formation Energy / Atom
-2.158 eV

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

Energy Above Hull / Atom
0.015 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
3.77 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
1.822 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
Cmcm [63]
Hall
-C 2c 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <0 0 1> <1 0 0> 0.008 317.1
CdS (mp-672) <1 1 0> <0 1 1> 0.021 299.3
InP (mp-20351) <1 0 0> <1 0 1> 0.021 71.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.022 192.5
TiO2 (mp-390) <1 0 1> <0 1 1> 0.023 119.7
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.026 143.0
PbS (mp-21276) <1 0 0> <1 0 1> 0.027 71.5
C (mp-66) <1 0 0> <0 0 1> 0.037 192.5
BN (mp-984) <1 1 1> <1 1 1> 0.037 239.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.041 158.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.044 48.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.044 191.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.047 96.3
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.052 355.9
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.053 355.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.054 319.4
ZnO (mp-2133) <1 1 0> <0 1 1> 0.054 59.9
C (mp-48) <1 1 0> <1 0 0> 0.055 264.3
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.056 249.1
CdS (mp-672) <1 0 1> <1 0 0> 0.059 264.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.064 240.7
SiC (mp-7631) <1 0 1> <1 1 0> 0.066 191.2
C (mp-48) <0 0 1> <0 1 0> 0.067 178.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.069 71.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.071 240.7
MgO (mp-1265) <1 0 0> <1 0 1> 0.075 71.5
C (mp-48) <1 0 1> <0 1 0> 0.080 320.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.085 192.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.091 318.6
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.095 191.2
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.096 299.3
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.097 299.3
CdS (mp-672) <1 0 0> <1 1 0> 0.102 254.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.104 63.7
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.105 178.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.106 191.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.110 264.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.112 264.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.116 264.3
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.116 178.0
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.119 191.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.122 264.3
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.127 106.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.128 317.1
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.129 179.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.132 264.3
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.136 178.0
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.137 71.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.138 249.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.138 249.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 41 61 0 0 0
41 127 77 0 0 0
61 77 224 0 0 0
0 0 0 46 0 0
0 0 0 0 48 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
8.4 -1.6 -1.7 0 0 0
-1.6 10.3 -3.1 0 0 0
-1.7 -3.1 6 0 0 0
0 0 0 21.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 16.5
Shear Modulus GV
52 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Fe: 5.3 eV
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv Fe_pv
Final Energy/Atom
-7.1679 eV
Corrected Energy
-100.4629 eV
-100.4629 eV = -86.0146 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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ICSD IDs
  • 82161

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)