material

InPd2

ID:

mp-22646

DOI:

10.17188/1198850


Tags: Indium palladium (1/2)

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
-0.531 eV

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

Energy Above Hull / Atom
0.000 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
10.61 g/cm3

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

Decomposes To
Stable
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Al (mp-134) <1 1 0> <1 0 1> 0.002 161.6
SiC (mp-11714) <1 1 0> <0 1 1> 0.003 217.0
InP (mp-20351) <1 1 0> <0 1 0> 0.014 251.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.016 161.6
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.023 130.2
C (mp-66) <1 0 0> <1 1 0> 0.028 179.7
C (mp-66) <1 1 0> <1 1 0> 0.028 179.7
C (mp-48) <0 0 1> <0 0 1> 0.037 73.4
Mg (mp-153) <0 0 1> <1 0 1> 0.049 323.1
ZnO (mp-2133) <1 1 1> <0 1 0> 0.050 286.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.058 171.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.059 171.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.060 195.7
Al (mp-134) <1 1 1> <0 0 1> 0.076 171.2
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.077 161.6
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.082 130.2
AlN (mp-661) <1 1 0> <0 1 1> 0.083 217.0
GaTe (mp-542812) <1 0 0> <0 1 0> 0.085 179.3
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.090 143.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.091 318.0
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.091 215.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.092 122.3
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.097 323.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.098 323.1
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.098 161.6
Au (mp-81) <1 1 1> <0 1 1> 0.099 303.8
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.103 323.5
CdS (mp-672) <1 0 0> <0 1 1> 0.106 86.8
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.112 269.0
SiC (mp-11714) <1 0 0> <0 1 1> 0.118 217.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.125 171.2
Al (mp-134) <1 0 0> <1 0 1> 0.126 161.6
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.132 303.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.132 220.1
CdS (mp-672) <1 0 1> <0 1 1> 0.141 130.2
SiC (mp-7631) <1 0 1> <0 1 0> 0.142 143.4
BN (mp-984) <0 0 1> <0 1 1> 0.142 43.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.144 171.2
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.152 260.4
CdS (mp-672) <1 1 1> <0 1 1> 0.153 260.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.156 171.2
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.158 143.4
AlN (mp-661) <0 0 1> <1 0 0> 0.159 239.9
TiO2 (mp-390) <0 0 1> <0 1 0> 0.165 71.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.169 143.9
Mg (mp-153) <1 1 0> <0 1 0> 0.170 322.7
MgO (mp-1265) <1 0 0> <0 1 0> 0.175 35.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.178 191.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.179 171.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.188 96.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 76 106 0 0 0
76 199 121 0 0 0
106 121 163 0 0 0
0 0 0 46 0 0
0 0 0 0 43 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
8.5 0.2 -5.7 0 0 0
0.2 9.1 -6.9 0 0 0
-5.7 -6.9 15 0 0 0
0 0 0 21.7 0 0
0 0 0 0 23.3 0
0 0 0 0 0 65
Shear Modulus GV
37 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
1.35
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Pd In_d
Final Energy/Atom
-4.8863 eV
Corrected Energy
-58.6359 eV
-58.6359 eV = -58.6359 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59475
  • 417907

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)