material

Fe3Pd
ID:

mp-30635
DOI:

10.17188/1205016

Tags: Iron palladium (3/1)

Material Details

Final Magnetic Moment
0.008 μB

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

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

Energy Above Hull / Atom
0.486 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

Electronic Structure

Topological data for ICSD ID 103586 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]
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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
166 162 162 0 0 0
162 166 162 0 0 0
162 162 166 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
160.6 -79.3 -79.3 0 0 0
-79.3 160.6 -79.3 0 0 0
-79.3 -79.3 160.6 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 14.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
36.94
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.000 3
LiCa6Ge (mp-12609) 0.0000 0.180 3
GaFeNi2 (mp-1065359) 0.0412 0.066 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.118 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
ZrPd3 (mp-1017543) 0.0000 0.025 2
TaCo3 (mp-11358) 0.0000 0.010 2
ZrRh3 (mp-229) 0.0000 0.000 2
La3Sn (mp-1681) 0.0000 0.000 2
ThPb3 (mp-21381) 0.0000 0.000 2
Sr (mp-76) 0.0000 0.006 1
N2 (mp-1056857) 0.0000 0.000 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 0.001 1
Pd (mp-1056438) 0.0000 0.000 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 Pd
Final Energy/Atom
-7.1967 eV
Corrected Energy
-28.7867 eV
Uncorrected energy = -28.7867 eV Corrected energy = -28.7867 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 103586
Submitted by
User remarks:
  • Iron palladium (3/1)

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)