material

FeCuPt2

ID:

mp-3702

DOI:

10.17188/1207296


Tags: Copper iron platinum (1/1/2) High pressure experimental phase Platinum iron copper (2/1/1) Tulameenite

Material Details

Final Magnetic Moment
4.061 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.181 eV

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

Energy Above Hull / Atom
0.022 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
15.02 g/cm3

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

Decomposes To
CuPt + FePt
Band Gap
0.041 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
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
GaN (mp-804) <1 0 1> <1 0 1> 0.008 190.6
C (mp-48) <1 1 1> <1 0 1> 0.015 169.4
InP (mp-20351) <1 0 0> <0 0 1> 0.017 141.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.019 157.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.029 78.5
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.051 178.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.054 227.4
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.067 301.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.073 62.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.078 62.8
LaF3 (mp-905) <0 0 1> <1 0 0> 0.082 227.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.087 160.8
C (mp-48) <1 0 1> <1 0 0> 0.098 241.6
Mg (mp-153) <1 0 1> <1 0 1> 0.102 190.6
LaF3 (mp-905) <1 0 0> <1 1 0> 0.114 160.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.127 105.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.130 142.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.132 284.3
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.135 254.2
TePb (mp-19717) <1 1 1> <1 0 0> 0.136 298.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.138 142.1
Cu (mp-30) <1 1 0> <1 0 0> 0.140 127.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.144 78.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.149 180.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.151 62.8
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.154 169.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.159 31.4
InAs (mp-20305) <1 1 1> <1 0 0> 0.165 326.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.174 241.6
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.175 127.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.186 84.7
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.187 211.8
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.191 326.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.193 227.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.195 148.3
C (mp-66) <1 1 1> <1 1 0> 0.195 201.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.207 78.5
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.209 169.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.212 227.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.212 201.0
Au (mp-81) <1 0 0> <0 0 1> 0.215 141.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.222 105.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.223 211.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.236 331.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.254 160.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.255 60.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.260 241.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.262 62.8
Ni (mp-23) <1 1 1> <1 1 0> 0.262 321.6
AlN (mp-661) <0 0 1> <1 0 0> 0.264 142.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 169 169 0 0 0
169 272 155 0 0 0
169 155 272 0 0 0
0 0 0 108 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
9 -3.5 -3.5 0 0 0
-3.5 6.8 -1.7 0 0 0
-3.5 -1.7 6.8 0 0 0
0 0 0 9.3 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
78 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiH3 (mp-984050) 0.0077 0.667 2
ZnBi3 (mp-971718) 0.0079 0.189 2
Rb3Nb (mp-974869) 0.0300 1.180 2
LiBi (mp-22902) 0.0003 0.000 2
CuAu (mp-522) 0.0117 0.000 2
LiTlPd2 (mp-12716) 0.0179 0.000 3
AlCuPt2 (mp-12550) 0.2644 0.000 3
VSnRh2 (mp-669918) 0.0476 0.007 3
CrSnRh2 (mp-1018066) 0.2605 0.000 3
GaCuPt2 (mp-644280) 0.1857 0.000 3
K (mp-972981) 0.5424 0.009 1
Hg (mp-569360) 0.7332 0.002 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Cu_pv Pt
Final Energy/Atom
-6.3491 eV
Corrected Energy
-25.3964 eV
-25.3964 eV = -25.3964 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 627330
  • 53259
Submitted by
User remarks:
  • Copper iron platinum (1/1/2)
  • High pressure experimental phase
  • Tulameenite

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)