material

In3Pd2

ID:

mp-510437

DOI:

10.17188/1262925


Tags: Indium palladium (3/2)

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
-0.485 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
8.93 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 222.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.014 241.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.016 92.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 74.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.023 268.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.026 74.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.028 129.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.029 74.2
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.034 193.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.036 134.3
SiC (mp-8062) <1 0 0> <1 0 1> 0.041 95.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.047 55.6
CdS (mp-672) <1 1 1> <0 0 1> 0.054 259.6
PbS (mp-21276) <1 0 0> <1 1 1> 0.062 145.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.065 284.4
C (mp-66) <1 1 0> <1 0 0> 0.067 181.0
Ag (mp-124) <1 1 0> <1 1 0> 0.069 268.7
LaF3 (mp-905) <1 0 0> <1 0 1> 0.103 159.1
BN (mp-984) <1 0 0> <1 1 0> 0.110 313.4
CdSe (mp-2691) <1 0 0> <1 0 1> 0.110 190.9
Au (mp-81) <1 1 0> <1 1 0> 0.115 268.7
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.116 286.3
C (mp-66) <1 1 1> <1 0 1> 0.124 286.3
GaTe (mp-542812) <1 0 0> <1 0 1> 0.127 222.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.128 278.2
Cu (mp-30) <1 0 0> <1 0 1> 0.130 159.1
TiO2 (mp-390) <0 0 1> <1 0 1> 0.131 190.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.133 25.9
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.142 286.3
GaSb (mp-1156) <1 0 0> <1 0 1> 0.143 190.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.148 44.8
C (mp-48) <0 0 1> <0 0 1> 0.149 129.8
BN (mp-984) <0 0 1> <0 0 1> 0.150 166.9
BN (mp-984) <1 0 1> <1 1 0> 0.150 179.1
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.152 159.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.157 129.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.163 148.4
Mg (mp-153) <1 0 1> <1 0 1> 0.167 318.2
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.171 193.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.172 232.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.174 206.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.182 166.9
Mg (mp-153) <1 0 0> <1 0 0> 0.185 232.7
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.187 254.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.191 241.1
PbSe (mp-2201) <1 0 0> <1 0 1> 0.192 190.9
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.195 318.2
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.197 254.5
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.197 286.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.197 44.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 67 59 -1 0 0
67 130 59 1 0 0
59 59 170 0 0 0
-1 1 0 36 0 0
0 0 0 0 36 -1
0 0 0 0 -1 32
Compliance Tensor Sij (10-12Pa-1)
11 -4.6 -2.2 0.5 0 0
-4.6 11 -2.2 -0.5 0 0
-2.2 -2.2 7.4 0 0 0
0.5 -0.5 0 27.8 0 0
0 0 0 0 27.8 1
0 0 0 0 1 31.3
Shear Modulus GV
37 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: In_d Pd
Final Energy/Atom
-4.1874 eV
Corrected Energy
-20.9370 eV
-20.9370 eV = -20.9370 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59478

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)