material

FePd

ID:

mp-2831

DOI:

10.17188/1202438


Tags: Iron palladium (1/1)

Material Details

Final Magnetic Moment
6.561 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
-0.067 eV

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

Energy Above Hull / Atom
0.012 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
9.67 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
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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 66.4
BN (mp-984) <1 0 0> <1 1 0> 0.008 58.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.012 66.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.017 66.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.024 66.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.033 143.6
AlN (mp-661) <1 1 0> <1 0 0> 0.033 82.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.034 66.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.035 110.6
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.040 130.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.054 184.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.055 213.9
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.061 25.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.062 92.3
CdTe (mp-406) <1 1 1> <1 0 1> 0.064 75.8
AlN (mp-661) <1 1 1> <1 0 0> 0.066 143.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.066 14.5
Te2W (mp-22693) <0 1 0> <1 1 1> 0.067 162.8
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.068 113.7
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.068 140.2
InSb (mp-20012) <1 1 1> <1 0 1> 0.075 75.8
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.078 205.2
C (mp-48) <1 1 0> <1 0 0> 0.079 133.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.080 92.3
AlN (mp-661) <0 0 1> <1 0 1> 0.085 25.3
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.086 146.5
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.086 72.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.088 110.6
Al (mp-134) <1 1 0> <1 0 0> 0.091 92.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.095 92.3
GaAs (mp-2534) <1 1 1> <1 0 1> 0.096 113.7
Cu (mp-30) <1 1 1> <1 0 0> 0.104 205.2
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.105 97.7
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.112 179.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.112 92.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.131 260.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.133 29.5
Si (mp-149) <1 0 0> <0 0 1> 0.143 29.5
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.144 140.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.147 92.3
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.156 126.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.158 162.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.160 82.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.168 153.9
Ge (mp-32) <1 1 1> <1 0 1> 0.169 113.7
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.169 162.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.170 92.3
Cu (mp-30) <1 0 0> <0 0 1> 0.174 66.4
SiC (mp-7631) <1 1 0> <1 0 0> 0.174 82.1
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.176 146.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
293 62 125 0 0 0
62 293 125 0 0 0
125 125 254 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
4.3 0 -2.1 0 0 0
0 4.3 -2.1 0 0 0
-2.1 -2.1 6 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 26.2
Shear Modulus GV
82 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Pd
Final Energy/Atom
-6.8837 eV
Corrected Energy
-27.5347 eV
-27.5347 eV = -27.5347 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180896
  • 633133
  • 633142
  • 181719

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)