material

Li2AlPt

ID:

mp-30818

DOI:

10.17188/1205179


Tags: Aluminium lithium platinum (1/2/1)

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
-0.704 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
7.06 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
Al (mp-134) <1 0 0> <1 0 0> 0.001 146.6
Al (mp-134) <1 1 0> <1 1 0> 0.001 207.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 146.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 207.3
C (mp-48) <0 0 1> <1 1 1> 0.005 63.5
Ag (mp-124) <1 0 0> <1 0 0> 0.006 293.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 253.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.012 293.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.017 73.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.019 103.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.019 155.5
C (mp-66) <1 0 0> <1 0 0> 0.022 329.8
Ni (mp-23) <1 1 0> <1 1 0> 0.025 51.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.025 329.8
Ni (mp-23) <1 1 1> <1 1 1> 0.026 63.5
Ni (mp-23) <1 0 0> <1 1 0> 0.028 259.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.032 219.9
Au (mp-81) <1 0 0> <1 0 0> 0.033 293.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.051 36.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.056 73.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.057 51.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.058 293.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.062 293.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.063 293.2
C (mp-66) <1 1 0> <1 1 0> 0.066 310.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.067 293.2
GaN (mp-804) <0 0 1> <1 1 1> 0.067 63.5
Mg (mp-153) <1 0 0> <1 0 0> 0.076 183.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.076 155.5
AlN (mp-661) <0 0 1> <1 0 0> 0.081 293.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.087 190.4
GaN (mp-804) <1 0 0> <1 0 0> 0.091 183.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.092 293.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.097 183.2
C (mp-48) <1 1 0> <1 0 0> 0.107 329.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.111 36.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.112 146.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.113 155.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.119 317.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.120 109.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.124 51.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.128 63.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.137 310.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.144 256.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.151 317.4
Ge (mp-32) <1 0 0> <1 0 0> 0.156 293.2
Cu (mp-30) <1 1 0> <1 1 0> 0.156 207.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.158 146.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.163 207.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.165 219.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 75 75 0 0 0
75 113 75 0 0 0
75 75 113 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
19.1 -7.6 -7.6 0 0 0
-7.6 19.1 -7.6 0 0 0
-7.6 -7.6 19.1 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 16.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
1.94
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Pt
Final Energy/Atom
-4.1089 eV
Corrected Energy
-16.4354 eV
-16.4354 eV = -16.4354 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105506

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)