material

LiIn2Pt

ID:

mp-20265

DOI:

10.17188/1195396


Tags: Indium lithium platinum (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
-0.508 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
9.87 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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.002 75.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 219.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 62.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.003 75.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 186.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.004 227.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.005 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.006 62.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.006 75.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.007 124.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.007 306.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.007 306.9
AlN (mp-661) <0 0 1> <1 1 1> 0.011 75.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.011 43.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.012 306.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.012 350.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.015 303.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.015 186.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.016 227.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.018 175.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.023 219.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.027 350.8
Au (mp-81) <1 0 0> <1 0 0> 0.029 87.7
Al (mp-134) <1 1 0> <1 1 0> 0.033 186.0
C (mp-66) <1 0 0> <1 0 0> 0.039 219.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.042 62.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.043 350.8
Ni (mp-23) <1 0 0> <1 0 0> 0.049 219.2
Ge (mp-32) <1 1 0> <1 1 0> 0.050 186.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.050 303.8
Ge (mp-32) <1 1 1> <1 1 1> 0.052 227.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.058 219.2
InP (mp-20351) <1 0 0> <1 0 0> 0.060 175.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.063 75.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.064 303.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.073 219.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.074 186.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.075 350.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.077 43.8
Ag (mp-124) <1 0 0> <1 0 0> 0.078 87.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.084 306.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.088 306.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.089 248.1
Cu (mp-30) <1 0 0> <1 0 0> 0.090 219.2
GaP (mp-2490) <1 1 1> <1 0 0> 0.092 263.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.095 263.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.095 186.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.099 186.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.102 186.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 71 71 -0 -0 0
71 91 71 -0 -0 0
71 71 91 -0 -0 0
-0 -0 -0 51 0 -0
-0 -0 -0 0 51 -0
0 0 0 -0 -0 51
Compliance Tensor Sij (10-12Pa-1)
35.3 -15.5 -15.5 0 0 0
-15.5 35.3 -15.5 0 0 0
-15.5 -15.5 35.3 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
4.01
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv In_d Pt
Final Energy/Atom
-3.8601 eV
Corrected Energy
-15.4405 eV
-15.4405 eV = -15.4405 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106804

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)