material

LiInPt2

ID:

mp-862774

DOI:

10.17188/1309607


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
-0.562 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
13.24 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 0> 171.5
AlN (mp-661) <1 0 0> <1 0 0> 282.9
AlN (mp-661) <1 0 1> <1 0 0> 282.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 171.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 210.0
GaAs (mp-2534) <1 0 0> <1 0 0> 161.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 40.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 57.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 70.0
GaN (mp-804) <0 0 1> <1 1 1> 280.0
GaN (mp-804) <1 0 0> <1 1 0> 171.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 280.0
KCl (mp-23193) <1 0 0> <1 0 0> 40.4
KCl (mp-23193) <1 1 0> <1 1 0> 57.2
KCl (mp-23193) <1 1 1> <1 1 1> 70.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 171.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 323.3
InAs (mp-20305) <1 0 0> <1 0 0> 40.4
InAs (mp-20305) <1 1 0> <1 1 0> 57.2
InAs (mp-20305) <1 1 1> <1 1 1> 70.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 161.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 80.8
CdS (mp-672) <0 0 1> <1 1 0> 228.6
CdS (mp-672) <1 1 1> <1 0 0> 202.1
LiF (mp-1138) <1 0 0> <1 0 0> 80.8
Te2W (mp-22693) <0 0 1> <1 1 0> 114.3
Te2W (mp-22693) <0 1 0> <1 1 1> 280.0
Te2W (mp-22693) <1 0 0> <1 0 0> 202.1
Te2W (mp-22693) <1 0 1> <1 0 0> 202.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 202.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 228.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 323.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 210.0
Te2Mo (mp-602) <1 0 0> <1 1 1> 280.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 280.0
Te2Mo (mp-602) <1 1 0> <1 1 1> 280.0
Ag (mp-124) <1 0 0> <1 0 0> 161.7
Ag (mp-124) <1 1 0> <1 1 0> 228.6
Ag (mp-124) <1 1 1> <1 1 1> 210.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 70.0
BN (mp-984) <0 0 1> <1 0 0> 282.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 70.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 228.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 282.9
Al (mp-134) <1 0 0> <1 0 0> 80.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 161.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 171.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 242.5
SiC (mp-7631) <0 0 1> <1 0 0> 202.1
SiC (mp-7631) <1 0 0> <1 0 0> 282.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 180 180 0 0 0
180 30 180 0 0 0
180 180 30 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
-3.6 3.1 3.1 0 0 0
3.1 -3.6 3.1 0 0 0
3.1 3.1 -3.6 0 0 0
0 0 0 18.6 0 0
0 0 0 0 18.6 0
0 0 0 0 0 18.6
Shear Modulus GV
2 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
172 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
-4.93
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Li3Tc (mp-976334) 0.0000 0.614 2
Na3Re (mp-982595) 0.0000 1.294 2
Tc3H (mp-972237) 0.0000 0.673 2
Si3Se (mp-978501) 0.0000 0.778 2
K3Zr (mp-973265) 0.0000 0.976 2
TmZrOs2 (mp-865275) 0.0000 0.000 3
LiEr2Tc (mp-867139) 0.0000 0.020 3
Sm2CuIr (mp-867887) 0.0000 0.000 3
SrMgTl2 (mp-867172) 0.0000 0.000 3
Lu2HgAu (mp-981393) 0.0000 0.012 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 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: Li_sv In_d Pt
Final Energy/Atom
-4.7484 eV
Corrected Energy
-18.9938 eV
-18.9938 eV = -18.9938 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)