material

LiPt2

ID:

mp-30764

DOI:

10.17188/1205124


Tags: Lithium platinum (1/2)

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
-0.433 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.046 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
12.75 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiPt + LiPt3
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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.000 288.6
Cu (mp-30) <1 1 0> <1 1 0> 0.001 314.1
Al (mp-134) <1 0 0> <1 0 0> 0.001 277.7
Ni (mp-23) <1 0 0> <1 0 0> 0.006 111.1
Ni (mp-23) <1 1 0> <1 1 0> 0.007 157.1
C (mp-66) <1 1 1> <1 1 1> 0.008 288.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.015 288.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.019 277.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.022 277.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.038 288.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.053 111.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.054 235.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.058 55.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.061 55.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.063 222.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.063 277.7
Mg (mp-153) <1 0 0> <1 0 0> 0.067 166.6
GaN (mp-804) <1 1 0> <1 1 0> 0.073 235.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.075 222.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.085 78.5
LaF3 (mp-905) <1 1 0> <1 0 0> 0.093 277.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.096 222.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.103 96.2
GaN (mp-804) <0 0 1> <1 1 0> 0.127 314.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.139 314.1
Ag (mp-124) <1 0 0> <1 0 0> 0.140 222.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.145 157.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.146 288.6
PbS (mp-21276) <1 1 1> <1 1 0> 0.147 314.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.155 277.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.180 55.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.227 314.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.243 277.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.256 288.6
Mg (mp-153) <1 1 0> <1 1 0> 0.263 235.6
Au (mp-81) <1 0 0> <1 0 0> 0.274 222.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.277 96.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.285 235.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.288 277.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.292 288.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.308 277.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.336 222.1
GaN (mp-804) <1 0 0> <1 0 0> 0.380 166.6
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.384 333.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.387 78.5
CdS (mp-672) <0 0 1> <1 0 0> 0.391 277.7
InAs (mp-20305) <1 1 1> <1 0 0> 0.393 333.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.397 78.5
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.406 288.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.406 96.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 106 106 0 0 0
106 198 106 0 0 0
106 106 198 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
8 -2.8 -2.8 0 0 0
-2.8 8 -2.8 0 0 0
-2.8 -2.8 8 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
74 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pt
Final Energy/Atom
-5.1060 eV
Corrected Energy
-30.6362 eV
-30.6362 eV = -30.6362 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104778

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)