material

InPd3

ID:

mp-31337

DOI:

10.17188/1205595


Tags: Indium palladium (1/3) Indium palladium deuteride (1/3/0.8) Indium palladium hydride (1/3/0.8)

Material Details

Final Magnetic Moment
-0.000 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
-0.447 eV

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

Energy Above Hull / Atom
0.020 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
10.89 g/cm3

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

Decomposes To
InPd3
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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 81.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 198.4
Cu (mp-30) <1 0 0> <1 0 0> 0.001 65.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.003 198.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.006 212.7
Ni (mp-23) <1 1 0> <1 1 0> 0.006 69.4
Ni (mp-23) <1 1 1> <1 1 1> 0.007 85.0
Al (mp-134) <1 0 0> <1 0 0> 0.007 16.4
Al (mp-134) <1 1 0> <1 1 0> 0.007 23.1
Si (mp-149) <1 1 0> <1 1 0> 0.007 254.5
Al (mp-134) <1 1 1> <1 1 1> 0.008 28.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.008 198.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.010 254.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.012 130.9
CdS (mp-672) <0 0 1> <1 1 1> 0.015 198.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.016 231.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.020 310.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.022 245.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.037 16.4
Mg (mp-153) <0 0 1> <1 1 1> 0.037 113.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.040 130.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.040 23.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.041 28.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.041 185.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.042 98.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.043 32.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.045 198.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.047 254.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.047 46.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.048 46.3
C (mp-48) <0 0 1> <1 1 1> 0.052 85.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.054 327.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.057 310.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.057 28.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.057 130.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.057 185.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.059 231.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.067 300.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.069 46.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.071 46.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.075 115.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.076 32.7
CdS (mp-672) <1 0 1> <1 1 0> 0.079 162.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.080 32.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.082 46.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.084 324.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.087 46.3
C (mp-48) <1 0 0> <1 0 0> 0.088 310.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.091 147.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.093 254.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 131 131 0 0 0
131 158 131 0 0 0
131 131 158 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
26 -11.8 -11.8 0 0 0
-11.8 26 -11.8 0 0 0
-11.8 -11.8 26 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 15.6
Shear Modulus GV
44 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
3.67
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Pd In_d
Final Energy/Atom
-5.0070 eV
Corrected Energy
-20.0279 eV
-20.0279 eV = -20.0279 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59476
  • 247190
  • 247191
  • 247192
  • 247193
  • 247196
  • 247197

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)