material

FeNiPt2
ID:

mp-13463
DOI:

10.17188/1189604

Tags: Ferronickelplatinum Iron nickel platinum (1/1/2)

Material Details

Final Magnetic Moment
0.060 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
0.067 eV

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

Energy Above Hull / Atom
0.227 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
15.17 g/cm3

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

Decomposes To
FePt + NiPt
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

Electronic Structure

Topological data for ICSD ID 42564 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Si (mp-149) <1 0 0> <0 0 1> 0.006 30.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.006 242.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.008 30.0
SiC (mp-8062) <1 1 1> <1 0 1> 0.017 165.6
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.028 284.8
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.029 150.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.030 239.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.031 128.4
Ag (mp-124) <1 1 1> <1 0 0> 0.032 299.6
CsI (mp-614603) <1 1 1> <1 0 0> 0.032 214.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.033 85.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.038 224.8
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.057 161.4
Au (mp-81) <1 1 1> <1 0 0> 0.062 299.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.062 224.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.064 176.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.065 254.8
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.068 284.8
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.072 269.0
C (mp-48) <1 1 0> <1 0 1> 0.073 165.6
Mg (mp-153) <1 1 1> <1 1 0> 0.074 60.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.077 285.4
LiF (mp-1138) <1 0 0> <1 1 0> 0.090 100.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.091 256.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.098 164.9
Si (mp-149) <1 1 1> <1 0 0> 0.098 256.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.107 228.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.107 134.9
WS2 (mp-224) <1 0 0> <1 1 1> 0.109 226.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.110 256.8
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.126 165.6
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.130 181.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.133 30.0
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.137 165.6
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.144 310.4
C (mp-48) <1 0 0> <1 0 0> 0.148 57.1
TiO2 (mp-390) <1 1 0> <1 0 1> 0.150 103.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.151 128.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.152 149.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.168 242.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.182 256.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.196 103.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.204 186.3
PbSe (mp-2201) <1 1 0> <1 0 1> 0.222 165.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.223 157.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.227 228.3
GaAs (mp-2534) <1 1 0> <1 0 1> 0.229 186.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.230 30.0
BN (mp-984) <0 0 1> <1 1 0> 0.230 60.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.231 144.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
281 165 165 0 0 0
165 307 168 0 0 0
165 168 307 0 0 0
0 0 0 126 0 0
0 0 0 0 114 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
6 -2.1 -2.1 0 0 0
-2.1 5.4 -1.8 0 0 0
-2.1 -1.8 5.4 0 0 0
0 0 0 7.9 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
97 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.0974 0.000 3
TiAgHg2 (mp-30341) 0.0343 0.141 3
CrCoPt2 (mp-570863) 0.1943 0.000 3
MnGaNi2 (mp-1066921) 0.1867 0.305 3
TiCdHg2 (mp-11300) 0.1952 0.085 3
Cr8Ni50Mo15W2 (mp-767372) 0.1988 0.028 4
CrFeCoNi (mp-1012640) 0.2842 0.118 4
CrFeCoNi (mp-1096923) 0.3379 0.193 4
SnRh3 (mp-978974) 0.0265 0.013 2
SiRh3 (mp-978552) 0.0218 0.190 2
Rb3Ti (mp-974795) 0.0046 0.900 2
TiHg (mp-1526) 0.0046 0.059 2
NbRh (mp-1963) 0.0023 0.000 2
Ce (mp-567332) 0.1743 0.000 1
Pr (mp-567630) 0.1184 0.008 1
Sc (mp-1055932) 0.1520 0.052 1
Ca (mp-45) 0.0697 0.001 1
Rb (mp-12628) 0.2042 0.015 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 Ni_pv Pt
Final Energy/Atom
-6.5308 eV
Corrected Energy
-26.1231 eV
Uncorrected energy = -26.1231 eV Corrected energy = -26.1231 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42564
Submitted by
User remarks:
  • Ferronickelplatinum
  • Iron nickel platinum (1/1/2)

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)