material

InPd3

ID:

mp-510436

DOI:

10.17188/1262924


Tags: Indium palladium (1/3)

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
-0.448 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
10.88 g/cm3

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

Decomposes To
InPd3
Band Gap
0.097 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.016 114.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.017 114.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.020 45.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.021 129.7
Ge (mp-32) <1 0 0> <0 0 1> 0.027 33.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.027 217.2
Ni (mp-23) <1 1 0> <1 0 1> 0.031 69.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.032 45.9
GaN (mp-804) <1 1 1> <1 0 0> 0.034 243.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.042 275.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.045 334.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.045 129.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.047 243.2
LiF (mp-1138) <1 1 1> <1 1 0> 0.049 114.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.053 129.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.057 243.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.057 56.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.060 259.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.063 145.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.065 321.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.065 133.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.066 16.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.068 259.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.071 259.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.072 129.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.080 33.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.091 145.9
Al (mp-134) <1 0 0> <1 0 0> 0.093 16.2
Ag (mp-124) <1 1 0> <1 0 0> 0.096 48.6
Ni (mp-23) <1 1 1> <1 1 1> 0.099 85.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.100 93.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.104 129.7
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.112 91.7
C (mp-48) <1 0 0> <1 0 0> 0.114 97.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.115 22.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.116 317.4
GaTe (mp-542812) <1 0 1> <1 0 0> 0.116 97.3
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.116 69.8
Cu (mp-30) <1 0 0> <1 0 0> 0.118 64.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.120 129.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.121 232.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.121 162.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.122 45.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.125 64.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.126 45.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.128 206.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.128 33.4
Al (mp-134) <1 1 0> <1 1 0> 0.129 22.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.133 91.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.133 183.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 132 132 0 0 0
132 158 132 0 0 0
132 132 159 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)
25.7 -11.7 -11.7 0 0 0
-11.7 25.7 -11.7 0 0 0
-11.7 -11.7 25.7 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
141 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
3.61
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: In_d Pd
Final Energy/Atom
-5.0076 eV
Corrected Energy
-20.0305 eV
-20.0305 eV = -20.0305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59476

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)