material

FeNi

ID:

mp-2213

DOI:

10.17188/1197364


Tags: Tetrataenite Iron nickel (1/1)

Material Details

Final Magnetic Moment
6.364 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
-0.069 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
8.45 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.000 207.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.002 81.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.003 138.2
SiC (mp-8062) <1 0 0> <1 0 1> 0.005 76.7
Au (mp-81) <1 0 0> <0 0 1> 0.007 157.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.013 157.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.020 75.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.021 113.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 0.021 197.2
BN (mp-984) <0 0 1> <1 0 1> 0.023 11.0
ZnO (mp-2133) <0 0 1> <1 0 1> 0.024 65.7
BN (mp-984) <1 0 1> <1 0 0> 0.031 80.8
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.033 21.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.036 179.5
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.038 142.4
MgAl2O4 (mp-3536) <1 1 1> <1 0 1> 0.041 230.1
KCl (mp-23193) <1 1 1> <1 0 1> 0.042 142.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.047 53.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.050 188.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.052 107.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.055 53.9
InAs (mp-20305) <1 1 1> <1 0 1> 0.057 65.7
GaN (mp-804) <1 0 1> <1 0 0> 0.058 134.7
LaF3 (mp-905) <1 1 1> <1 0 0> 0.061 206.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.066 62.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.066 62.8
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.070 65.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.072 114.3
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.073 87.7
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.075 219.1
C (mp-66) <1 1 0> <1 0 0> 0.077 18.0
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.084 21.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.086 26.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.089 188.5
AlN (mp-661) <1 1 1> <1 1 0> 0.096 114.3
C (mp-66) <1 1 1> <1 0 1> 0.101 21.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.101 207.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.104 307.9
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.107 142.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.108 56.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.109 113.1
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.113 175.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.114 170.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.120 62.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.122 208.2
LiF (mp-1138) <1 1 1> <1 0 1> 0.126 87.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.127 31.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.129 94.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.132 75.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.138 226.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
356 58 140 0 0 0
58 356 140 0 0 0
140 140 294 0 0 0
0 0 0 126 0 0
0 0 0 0 126 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
3.5 0.1 -1.7 0 0 0
0.1 3.5 -1.7 0 0 0
-1.7 -1.7 5 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 25.6
Shear Modulus GV
103 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
1.35
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ni_pv
Final Energy/Atom
-7.1886 eV
Corrected Energy
-28.7543 eV
-28.7543 eV = -28.7543 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 632913
  • 103555

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)