material

LiIn2Pd

ID:

mp-20801

DOI:

10.17188/1196007


Tags: Indium lithium palladium (2/1/1)

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
Unknown
Formation Energy / Atom
-0.465 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
7.78 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
Fm3m [225]
Hall
-F 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]
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.155 176.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.119 132.3
CaF2 (mp-2741) <1 1 1> <1 0 0> -0.069 264.5
C (mp-48) <0 0 1> <1 0 0> -0.063 220.4
GaP (mp-2490) <1 1 1> <1 0 0> -0.056 264.5
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.009 176.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> -0.001 308.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 187.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 229.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 305.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 44.1
AlN (mp-661) <0 0 1> <1 1 1> 0.000 76.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 44.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 62.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 76.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.003 220.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.003 187.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.003 229.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.004 44.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 62.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.005 76.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.006 76.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.007 308.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.007 308.6
Ge (mp-32) <1 1 0> <1 1 0> 0.009 187.0
Ni (mp-23) <1 0 0> <1 0 0> 0.009 220.4
Ge (mp-32) <1 1 1> <1 1 1> 0.009 229.1
InP (mp-20351) <1 0 0> <1 0 0> 0.013 176.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 76.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.014 305.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.018 220.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.020 352.7
ZnO (mp-2133) <0 0 1> <1 1 0> 0.021 187.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.026 124.7
Cu (mp-30) <1 0 0> <1 0 0> 0.027 220.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.032 187.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.039 352.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.040 187.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.041 249.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.058 308.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.060 352.7
Au (mp-81) <1 0 0> <1 0 0> 0.062 88.2
Mg (mp-153) <1 0 0> <1 1 0> 0.064 249.4
C (mp-66) <1 0 0> <1 0 0> 0.075 220.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.075 308.6
Al (mp-134) <1 1 0> <1 1 0> 0.076 187.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.079 352.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.079 62.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.080 352.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.090 220.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 71 71 0 0 0
71 53 71 0 0 0
71 71 53 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
-37.2 21.2 21.2 0 0 0
21.2 -37.2 21.2 0 0 0
21.2 21.2 -37.2 0 0 0
0 0 0 21.7 0 0
0 0 0 0 21.7 0
0 0 0 0 0 21.7
Shear Modulus GV
24 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
-30 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
-9.09
Poisson's Ratio
0.52

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pd In_d
Final Energy/Atom
-3.5957 eV
Corrected Energy
-14.3828 eV
-14.3828 eV = -14.3828 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106803

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)