material

LiInPd2

ID:

mp-867926

DOI:

10.17188/1312282


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
-0.595 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
8.63 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 1 0> 229.0
SiC (mp-7631) <1 0 0> <1 0 0> 283.3
AlN (mp-661) <1 0 1> <1 0 0> 283.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 242.9
AlN (mp-661) <1 0 0> <1 0 0> 283.3
SiC (mp-8062) <1 1 1> <1 0 0> 202.4
BN (mp-984) <0 0 1> <1 0 0> 283.3
SiC (mp-7631) <0 0 1> <1 0 0> 202.4
GaTe (mp-542812) <1 0 -1> <1 1 0> 229.0
SiC (mp-11714) <0 0 1> <1 0 0> 202.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 229.0
LaF3 (mp-905) <0 0 1> <1 1 0> 229.0
WS2 (mp-224) <0 0 1> <1 0 0> 283.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 283.3
NaCl (mp-22862) <1 0 0> <1 0 0> 161.9
GaP (mp-2490) <1 1 0> <1 1 0> 171.7
GaP (mp-2490) <1 1 1> <1 1 1> 210.3
PbS (mp-21276) <1 0 0> <1 0 0> 323.8
Ag (mp-124) <1 1 1> <1 1 1> 210.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 171.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 210.3
Au (mp-81) <1 1 1> <1 1 1> 210.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 81.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 286.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 280.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 323.8
CdS (mp-672) <0 0 1> <1 1 0> 229.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 70.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 229.0
Mg (mp-153) <0 0 1> <1 0 0> 283.3
SiC (mp-8062) <1 0 0> <1 0 0> 323.8
MgO (mp-1265) <1 0 0> <1 0 0> 161.9
Mg (mp-153) <1 0 0> <1 0 0> 202.4
Al (mp-134) <1 0 0> <1 0 0> 81.0
MgO (mp-1265) <1 1 0> <1 1 0> 229.0
MgO (mp-1265) <1 1 1> <1 1 1> 280.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 210.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 171.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 114.5
AlN (mp-661) <0 0 1> <1 1 0> 171.7
Te2W (mp-22693) <1 0 1> <1 0 0> 202.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 323.8
Cu (mp-30) <1 0 0> <1 0 0> 323.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 210.3
KCl (mp-23193) <1 0 0> <1 0 0> 40.5
GaN (mp-804) <0 0 1> <1 1 1> 280.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 81.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 280.4
KCl (mp-23193) <1 1 0> <1 1 0> 57.2
KCl (mp-23193) <1 1 1> <1 1 1> 70.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 108 108 -0 0 0
108 69 108 0 -0 0
108 108 69 0 -0 -0
-0 0 0 45 0 0
0 -0 -0 0 45 0
0 0 -0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
-15.8 9.6 9.6 0 0 0
9.6 -15.8 9.6 0 0 0
9.6 9.6 -15.8 0 0 0
0 0 0 22.4 0 0
0 0 0 0 22.4 0
0 0 0 0 0 22.4
Shear Modulus GV
19 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
-146 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
-63 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
-5.65
Poisson's Ratio
0.93

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Li_sv In_d Pd
Final Energy/Atom
-4.3394 eV
Corrected Energy
-17.3576 eV
-17.3576 eV = -17.3576 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)