material

Fe3Pt

ID:

mp-1649

DOI:

10.17188/1191900


Tags: Iron platinum (3/1)

Material Details

Final Magnetic Moment
8.338 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
-0.081 eV

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

Energy Above Hull / Atom
0.039 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
11.54 g/cm3

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

Decomposes To
FePt + Fe
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]
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 349.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.005 55.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 349.2
Au (mp-81) <1 0 0> <1 0 0> 0.009 69.8
GaN (mp-804) <1 0 1> <1 0 0> 0.010 209.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.015 251.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.020 349.2
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.028 335.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.029 169.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.038 316.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.039 223.5
Mg (mp-153) <1 0 0> <1 0 0> 0.040 83.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.043 177.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.046 209.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.054 335.8
Ag (mp-124) <1 0 0> <1 0 0> 0.055 69.8
C (mp-48) <0 0 1> <1 1 0> 0.055 79.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.058 125.7
Ni (mp-23) <1 0 0> <1 0 0> 0.058 111.7
Ni (mp-23) <1 1 0> <1 1 0> 0.062 158.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.066 158.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.067 139.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.072 125.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.078 177.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.083 335.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.083 125.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.088 48.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.092 98.8
Mg (mp-153) <1 0 1> <1 0 0> 0.093 209.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.101 138.3
AlN (mp-661) <1 1 1> <1 1 0> 0.102 197.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.105 290.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.115 125.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.116 169.3
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.118 217.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.124 223.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.125 314.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.126 209.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.127 39.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.138 27.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.138 111.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.139 125.7
PbS (mp-21276) <1 1 1> <1 1 0> 0.143 316.0
Cu (mp-30) <1 1 1> <1 0 0> 0.147 251.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.149 111.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.152 355.5
SiC (mp-11714) <1 1 1> <1 1 0> 0.155 217.3
BN (mp-984) <1 1 1> <1 1 0> 0.156 335.8
BN (mp-984) <1 1 0> <1 0 0> 0.160 167.6
Ag (mp-124) <1 1 0> <1 1 0> 0.160 217.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 170 170 0 0 0
170 201 170 0 0 0
170 170 201 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
21.7 -9.9 -9.9 0 0 0
-9.9 21.7 -9.9 0 0 0
-9.9 -9.9 21.7 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 13.8
Shear Modulus GV
50 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
3.37
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Pt
Final Energy/Atom
-7.9405 eV
Corrected Energy
-31.7621 eV
-31.7621 eV = -31.7621 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633190
  • 103598
  • 103599

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)