material

AlVFe2

ID:

mp-5778

DOI:

10.17188/1276611


Tags: Aluminum iron vanadium (1/2/1)

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
Unknown
Formation Energy / Atom
-0.427 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
6.77 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
Fm3m [225]
Hall
-F 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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 130.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 162.9
BN (mp-984) <0 0 1> <1 1 1> 0.001 169.3
Al (mp-134) <1 1 0> <1 1 0> 0.002 46.1
Al (mp-134) <1 0 0> <1 0 0> 0.002 32.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.005 260.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.006 46.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 32.6
Cu (mp-30) <1 0 0> <1 0 0> 0.013 65.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.018 162.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.030 56.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.030 46.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.030 32.6
AlN (mp-661) <1 0 1> <1 0 0> 0.033 195.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.041 293.2
Ni (mp-23) <1 1 0> <1 1 0> 0.051 138.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.052 225.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.052 184.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.053 225.7
C (mp-48) <1 0 1> <1 0 0> 0.056 260.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.056 225.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.061 322.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.065 225.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.072 184.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.074 322.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.103 169.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.104 169.3
AlN (mp-661) <1 0 0> <1 1 1> 0.116 282.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.120 225.7
Al (mp-134) <1 1 1> <1 0 0> 0.126 228.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.130 225.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.130 184.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.141 56.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.142 46.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.142 32.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.148 225.7
CdS (mp-672) <1 1 1> <1 0 0> 0.156 260.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.157 338.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.160 225.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.160 184.3
ZnO (mp-2133) <1 0 1> <1 1 1> 0.160 338.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.162 46.1
Mg (mp-153) <1 0 1> <1 1 0> 0.172 322.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.174 358.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.178 46.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.196 260.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.208 228.0
C (mp-48) <0 0 1> <1 1 0> 0.212 184.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.213 56.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.213 46.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
405 124 124 0 0 0
124 405 124 0 0 0
124 124 405 0 0 0
0 0 0 134 0 0
0 0 0 0 134 0
0 0 0 0 0 134
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.7 -0.7 0 0 0
-0.7 2.9 -0.7 0 0 0
-0.7 -0.7 2.9 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
137 GPa
Bulk Modulus KV
218 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
137 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al V_pv Fe_pv
Final Energy/Atom
-7.8636 eV
Corrected Energy
-31.4543 eV
-31.4543 eV = -31.4543 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57832
  • 57833
  • 107814

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)