material

FeNi3

ID:

mp-1418

DOI:

10.17188/1190197


Tags: Iron nickel (1/3) Nickel iron (3/1) Awaruite

Material Details

Final Magnetic Moment
4.827 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
-0.088 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
8.69 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 1 0> <1 1 0> 0.002 70.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.002 86.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.017 162.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.019 282.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.023 87.7
Si (mp-149) <1 1 0> <1 1 0> 0.024 336.6
Ge (mp-32) <1 1 0> <1 1 0> 0.027 141.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.029 21.7
Mg (mp-153) <1 1 0> <1 1 0> 0.030 318.8
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.032 283.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.033 62.6
GaN (mp-804) <1 1 0> <1 1 0> 0.043 318.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.050 65.1
BN (mp-984) <0 0 1> <1 1 1> 0.053 21.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.055 75.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.057 112.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.062 159.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.063 195.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.064 225.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.065 112.7
BN (mp-984) <1 0 1> <1 1 0> 0.077 159.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.078 62.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.085 141.7
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.094 151.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.094 86.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.101 175.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.107 263.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.113 62.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.116 195.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.135 212.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.135 106.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.136 141.7
AlN (mp-661) <1 0 0> <1 1 0> 0.139 124.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.146 62.6
NaCl (mp-22862) <1 1 1> <1 1 0> 0.168 283.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.184 283.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.188 112.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.193 112.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.195 62.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.208 112.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.210 187.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.214 336.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.218 75.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.233 159.4
GaAs (mp-2534) <1 1 1> <1 1 0> 0.234 283.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.234 313.1
Ni (mp-23) <1 0 0> <1 0 0> 0.237 12.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.237 53.1
C (mp-48) <1 0 1> <1 1 0> 0.242 159.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.243 65.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 163 163 0 0 0
163 284 163 0 0 0
163 163 284 0 0 0
0 0 0 131 0 0
0 0 0 0 131 0
0 0 0 0 0 131
Compliance Tensor Sij (10-12Pa-1)
6 -2.2 -2.2 0 0 0
-2.2 6 -2.2 0 0 0
-2.2 -2.2 6 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
103 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ni_pv
Final Energy/Atom
-6.5359 eV
Corrected Energy
-26.1438 eV
-26.1438 eV = -26.1438 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 632929
  • 632926
  • 103557
  • 40334

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)