material

LiAl2Pt

ID:

mp-30819

DOI:

10.17188/1205180


Tags: Aluminium 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
-0.825 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
7.53 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]
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 257.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 296.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 257.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.003 192.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 296.7
Au (mp-81) <1 0 0> <1 0 0> 0.006 296.7
C (mp-66) <1 0 0> <1 0 0> 0.014 333.8
Ni (mp-23) <1 1 0> <1 1 0> 0.015 52.5
Ni (mp-23) <1 1 1> <1 1 1> 0.015 64.2
C (mp-48) <0 0 1> <1 1 1> 0.019 257.0
Ge (mp-32) <1 0 0> <1 0 0> 0.031 296.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.032 148.4
AlN (mp-661) <0 0 1> <1 0 0> 0.034 296.7
GaN (mp-804) <1 0 0> <1 0 0> 0.035 185.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.036 257.0
Si (mp-149) <1 0 0> <1 0 0> 0.036 148.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.037 257.0
Ag (mp-124) <1 0 0> <1 0 0> 0.041 296.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.042 296.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.059 209.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.063 222.6
Al (mp-134) <1 0 0> <1 0 0> 0.064 148.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.074 157.4
Al (mp-134) <1 1 0> <1 1 0> 0.074 209.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.076 262.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.077 148.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.082 185.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.088 259.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.089 209.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.093 257.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.094 257.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.096 259.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.099 157.4
BN (mp-984) <0 0 1> <1 0 0> 0.116 259.6
LaF3 (mp-905) <1 0 0> <1 1 1> 0.116 321.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.119 209.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.122 259.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.122 148.4
Mg (mp-153) <1 0 0> <1 0 0> 0.127 185.5
Mg (mp-153) <1 1 0> <1 1 0> 0.140 314.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.141 209.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.143 185.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.144 185.5
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.148 257.0
Ni (mp-23) <1 0 0> <1 1 0> 0.178 262.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.178 333.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.179 296.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.181 111.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.199 74.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.222 314.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 114 114 0 0 0
114 153 114 0 0 0
114 114 153 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
17.7 -7.5 -7.5 0 0 0
-7.5 17.7 -7.5 0 0 0
-7.5 -7.5 17.7 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
69 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
4.03
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
-4.6900 eV
Corrected Energy
-18.7600 eV
-18.7600 eV = -18.7600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105507

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)