material

VFe

ID:

mp-1335

DOI:

10.17188/1189535


Tags: Iron vanadium (1/1)

Material Details

Final Magnetic Moment
0.813 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
-0.123 eV

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

Energy Above Hull / Atom
0.000 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
7.39 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 16.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 23.5
Ge (mp-32) <1 0 0> <1 0 0> 0.004 33.3
Ge (mp-32) <1 1 0> <1 1 0> 0.004 47.1
Ge (mp-32) <1 1 1> <1 1 1> 0.004 57.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.006 129.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.006 66.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.007 94.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.008 233.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.009 94.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.011 70.6
Mg (mp-153) <1 1 1> <1 0 0> 0.013 241.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.013 266.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.020 174.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.024 100.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.032 129.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.035 94.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.035 33.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.036 57.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.036 47.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.036 57.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.042 57.7
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.049 258.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.061 230.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.069 33.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.071 47.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.072 57.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.080 230.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.080 105.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.082 331.5
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.087 266.3
CdS (mp-672) <1 1 1> <1 0 0> 0.089 208.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.091 149.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.096 47.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.104 108.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.112 129.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.116 149.8
CdS (mp-672) <1 0 1> <1 1 0> 0.120 164.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.120 230.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.121 258.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.121 191.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.122 100.9
C (mp-48) <1 0 0> <1 0 0> 0.135 191.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.136 174.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.138 133.1
GaN (mp-804) <1 0 0> <1 1 0> 0.140 200.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.146 211.8
C (mp-66) <1 1 1> <1 0 0> 0.159 174.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.159 241.3
Ni (mp-23) <1 1 0> <1 1 0> 0.162 35.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 164 164 0 0 0
164 260 164 0 0 0
164 164 260 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.9 -2.9 0 0 0
-2.9 7.6 -2.9 0 0 0
-2.9 -2.9 7.6 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
62 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Fe_pv
Final Energy/Atom
-8.8922 eV
Corrected Energy
-17.7844 eV
-17.7844 eV = -17.7844 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103681
  • 103682
  • 634034

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)