material

Fe3Pd

ID:

mp-30635

DOI:

10.17188/1205016


Tags: Iron palladium (3/1)

Material Details

Final Magnetic Moment
8.331 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
0.060 eV

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

Energy Above Hull / Atom
0.100 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
8.76 g/cm3

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

Decomposes To
FePd3 + 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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 69.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 348.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 348.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 348.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.005 168.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.006 222.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.008 250.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.012 177.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.015 55.7
Ag (mp-124) <1 0 0> <1 0 0> 0.018 69.6
Ni (mp-23) <1 0 0> <1 0 0> 0.020 111.4
Ni (mp-23) <1 1 0> <1 1 0> 0.022 157.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.024 334.7
GaN (mp-804) <1 0 1> <1 0 0> 0.025 208.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.025 111.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.025 334.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.030 125.3
Mg (mp-153) <1 0 0> <1 0 0> 0.033 83.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.033 177.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.036 125.3
Mg (mp-153) <1 0 1> <1 0 0> 0.046 208.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.054 48.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.058 334.1
C (mp-48) <0 0 1> <1 1 0> 0.060 78.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.061 139.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.061 315.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.067 315.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.069 157.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.070 334.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.071 125.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.074 27.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.078 111.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.080 222.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.080 125.3
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.081 216.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.081 98.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.083 208.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.084 354.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.086 125.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.092 125.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.099 208.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.100 39.4
GaN (mp-804) <1 1 0> <1 1 0> 0.102 59.1
Cu (mp-30) <1 1 1> <1 0 0> 0.104 250.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.106 39.4
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.108 137.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.115 177.2
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.119 289.3
AlN (mp-661) <1 1 1> <1 1 0> 0.119 196.9
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.122 334.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 163 163 -0 0 0
163 169 163 0 -0 -0
163 163 169 -0 0 -0
-0 0 -0 69 0 0
0 -0 0 0 69 0
0 -0 -0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
113.5 -55.7 -55.7 0 0 0
-55.7 113.5 -55.7 0 0 0
-55.7 -55.7 113.5 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 14.5
Shear Modulus GV
42 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
25.62
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Pd
Final Energy/Atom
-7.5788 eV
Corrected Energy
-30.3151 eV
-30.3151 eV = -30.3151 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103586

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)