material

FePt

ID:

mp-2260

DOI:

10.17188/1198813


Tags: Tetraferroplatinum Iron platinum (1/1)

Material Details

Final Magnetic Moment
3.258 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
-0.240 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
14.81 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]
InAs (mp-20305) <1 1 1> <1 0 0> 0.010 329.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.011 67.0
BN (mp-984) <1 0 0> <1 1 0> 0.016 58.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.016 29.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.018 67.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.020 111.6
Si (mp-149) <1 0 0> <0 0 1> 0.020 29.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.022 126.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.025 141.4
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.034 141.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.037 111.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.050 44.7
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.054 127.2
C (mp-48) <1 1 0> <1 0 0> 0.068 134.0
Ge (mp-32) <1 0 0> <0 0 1> 0.069 67.0
AlN (mp-661) <0 0 1> <0 0 1> 0.078 59.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.080 261.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.086 92.8
GaAs (mp-2534) <1 1 1> <1 0 1> 0.094 114.4
InSb (mp-20012) <1 1 1> <1 0 1> 0.095 76.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.097 206.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.097 114.4
CdTe (mp-406) <1 1 1> <1 0 1> 0.099 76.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.105 261.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.114 111.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.118 82.5
Ge (mp-32) <1 1 1> <1 0 1> 0.122 114.4
GaN (mp-804) <1 0 1> <0 0 1> 0.124 171.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.128 92.8
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.133 127.2
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.134 76.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.139 144.3
AlN (mp-661) <1 1 0> <1 0 0> 0.139 82.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.149 92.8
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.152 180.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.152 14.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.158 67.0
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.166 131.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.170 127.2
Te2W (mp-22693) <0 1 0> <1 1 1> 0.175 163.7
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.179 147.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.180 165.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.181 171.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.185 92.8
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.194 25.4
AlN (mp-661) <1 1 1> <1 0 0> 0.196 144.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.197 82.5
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.200 92.8
GaSb (mp-1156) <1 1 0> <1 0 0> 0.206 165.0
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.208 141.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
364 77 157 0 0 0
77 364 157 0 0 0
157 157 303 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
3.5 0 -1.9 0 0 0
0 3.5 -1.9 0 0 0
-1.9 -1.9 5.2 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 18.8
Shear Modulus GV
98 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Pt
Final Energy/Atom
-7.4975 eV
Corrected Energy
-14.9949 eV
-14.9949 eV = -14.9949 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633189
  • 633191
  • 168777
  • 150640
  • 181721
  • 659004
  • 42589

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)