material

Fe3Pt

ID:

mp-11798

DOI:

10.17188/1188384


Tags: Iron platinum (3/1) - martensite, LT

Material Details

Final Magnetic Moment
17.322 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
-0.082 eV

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

Energy Above Hull / Atom
0.037 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
11.44 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
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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 131.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.001 213.9
AlN (mp-661) <1 1 0> <1 1 0> 0.002 136.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.006 97.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.009 131.8
AlN (mp-661) <0 0 1> <1 1 0> 0.011 136.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.015 123.8
C (mp-48) <1 0 1> <1 1 1> 0.015 219.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.016 137.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.017 151.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.022 73.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.024 123.8
Al (mp-134) <1 0 0> <1 1 0> 0.034 97.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.043 155.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.043 175.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.044 55.0
Ge (mp-32) <1 0 0> <0 0 1> 0.047 131.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.047 219.7
CdS (mp-672) <1 1 1> <1 1 0> 0.048 155.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.049 175.0
GaSe (mp-1943) <0 0 1> <1 0 1> 0.051 100.4
GaTe (mp-542812) <1 1 0> <1 1 0> 0.055 194.5
KCl (mp-23193) <1 0 0> <1 1 1> 0.056 121.7
Cu (mp-30) <1 0 0> <1 1 0> 0.059 38.9
Cu (mp-30) <1 1 0> <1 0 0> 0.060 55.0
InAs (mp-20305) <1 1 1> <1 0 0> 0.060 330.0
CdS (mp-672) <0 0 1> <1 0 0> 0.061 137.5
GaN (mp-804) <1 0 0> <1 0 1> 0.063 100.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.063 292.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.063 330.0
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.072 272.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.078 73.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.085 14.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.086 137.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.086 140.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.088 48.7
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.093 136.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.093 40.2
Mg (mp-153) <0 0 1> <0 0 1> 0.094 43.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.095 87.9
ZnO (mp-2133) <1 1 0> <1 0 1> 0.098 60.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.103 97.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.108 233.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.108 43.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.109 43.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.114 100.4
C (mp-48) <0 0 1> <1 1 0> 0.116 58.3
KCl (mp-23193) <1 1 1> <1 1 0> 0.121 213.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.125 97.2
WS2 (mp-224) <1 1 0> <1 1 0> 0.125 77.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 170 170 0 0 0
170 197 165 0 0 0
170 165 197 0 0 0
0 -0 -0 70 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
33.5 -15.8 -15.8 0 0 0
-15.8 24.9 -7.3 0 0 0
-15.8 -7.3 24.9 0 0 0
0 0 0 14.2 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
4.92
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Pt
Final Energy/Atom
-7.9419 eV
Corrected Energy
-63.5353 eV
-63.5353 eV = -63.5353 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99787

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)