material

GaFe3

ID:

mp-19870

DOI:

10.17188/1195060


Tags: Iron gallium (3/1)

Material Details

Final Magnetic Moment
6.995 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
-0.130 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
8.03 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]
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.004 278.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.008 67.0
Mg (mp-153) <1 1 1> <1 0 0> 0.009 120.6
Al (mp-134) <1 1 0> <1 1 0> 0.012 208.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.014 67.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.018 170.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.022 151.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.022 53.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.022 120.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.025 201.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.025 170.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.033 134.0
InP (mp-20351) <1 1 0> <1 1 0> 0.038 151.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.041 227.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.043 208.4
Si (mp-149) <1 0 0> <1 0 0> 0.044 120.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.045 335.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.049 208.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.049 134.0
C (mp-48) <1 0 0> <1 0 0> 0.049 174.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.049 120.6
Si (mp-149) <1 1 0> <1 1 0> 0.050 170.5
Ge (mp-32) <1 0 0> <1 0 0> 0.051 67.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.052 227.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.056 170.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.057 174.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.058 151.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.058 120.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.060 107.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.061 254.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.063 214.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.067 170.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.068 174.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.068 301.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.074 174.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.074 132.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.078 107.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.081 301.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.088 170.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.088 92.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.088 301.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.089 151.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.092 75.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.093 241.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.094 53.6
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.107 322.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.112 208.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.115 67.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.116 227.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.117 341.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 165 165 0 0 0
165 194 165 0 0 0
165 165 194 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
23.6 -10.8 -10.8 0 0 0
-10.8 23.6 -10.8 0 0 0
-10.8 -10.8 23.6 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 8.4
Shear Modulus GV
77 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
7.62
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: Fe_pv Ga_d
Final Energy/Atom
-7.2331 eV
Corrected Energy
-28.9325 eV
-28.9325 eV = -28.9325 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 631761
  • 103451
  • 103452
  • 631739

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)