material

InPd
ID:

mp-21215
DOI:

10.17188/1196490

Tags: High pressure experimental phase Indium palladium (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.501 eV

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

Energy Above Hull / Atom
0.003 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
10.13 g/cm3

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

Decomposes To
In3Pd2 + In3Pd5
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 ↑ ↓

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 273.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 132.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 54.8
Ni (mp-23) <1 0 0> <1 0 0> 0.001 98.6
Ni (mp-23) <1 1 0> <1 1 0> 0.001 139.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.005 75.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.006 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.006 62.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 75.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.006 123.9
InP (mp-20351) <1 0 0> <1 0 0> 0.007 142.4
InP (mp-20351) <1 1 1> <1 1 1> 0.008 246.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.008 273.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.008 76.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.008 46.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.008 76.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.009 56.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.011 87.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.012 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.012 62.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.013 75.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.016 87.6
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.019 208.1
AlN (mp-661) <0 0 1> <1 1 1> 0.020 75.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.022 230.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.022 21.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.023 153.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.027 46.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.027 56.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.029 356.3
Au (mp-81) <1 0 0> <1 0 0> 0.034 87.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.034 262.9
Al (mp-134) <1 1 0> <1 1 0> 0.035 46.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.038 54.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.040 62.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.049 43.8
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.052 232.4
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.062 263.3
SiC (mp-7631) <1 1 1> <1 1 0> 0.073 247.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.074 273.8
Ge (mp-32) <1 1 0> <1 1 0> 0.079 46.5
AlN (mp-661) <1 0 0> <1 0 0> 0.080 142.4
Ge (mp-32) <1 1 1> <1 1 1> 0.080 56.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.081 278.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.086 46.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.087 46.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.097 75.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.098 21.9
Ag (mp-124) <1 0 0> <1 0 0> 0.099 87.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.099 241.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
129 101 101 0 0 0
101 129 101 0 0 0
101 101 129 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
25.1 -11.1 -11.1 0 0 0
-11.1 25.1 -11.1 0 0 0
-11.1 -11.1 25.1 0 0 0
0 0 0 22.5 0 0
0 0 0 0 22.5 0
0 0 0 0 0 22.5
Shear Modulus GV
32 GPa
Bulk Modulus KV
111 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
1.83
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be2ReCl (mp-631496) 0.0000 1.869 3
GaAs2W (mp-631565) 0.0000 0.894 3
HfGeB2 (mp-631549) 0.0000 2.044 3
PrCdAu2 (mp-867176) 0.0000 0.000 3
LiLa2Ru (mp-867905) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ZrPt (mp-11554) 0.0000 0.173 2
NaH (mp-1009220) 0.0000 0.157 2
LiTl (mp-934) 0.0000 0.000 2
AlOs (mp-875) 0.0000 0.008 2
TlI (mp-23197) 0.0000 0.052 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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: Pd In_d
Final Energy/Atom
-4.4551 eV
Corrected Energy
-8.9102 eV
-8.9102 eV = -8.9102 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 59474
  • 59473
  • 640228
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium palladium (1/1)

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)