material

LiAl3

ID:

mp-10890

DOI:

10.17188/1187431


Tags: Aluminium lithium (3/1) - thin film

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
-0.081 eV

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

Energy Above Hull / Atom
0.009 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
2.24 g/cm3

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

Decomposes To
LiAl + Al
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
Pm3m [221]
Hall
-P 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]
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 28.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 206.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 145.8
C (mp-48) <0 0 1> <1 1 1> 0.001 84.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 183.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.002 196.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.003 28.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 22.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 16.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.013 129.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 252.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.015 206.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.016 145.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.017 196.5
Al (mp-134) <1 1 1> <1 1 1> 0.017 28.1
Si (mp-149) <1 1 0> <1 1 0> 0.018 252.1
Al (mp-134) <1 1 0> <1 1 0> 0.018 22.9
Al (mp-134) <1 0 0> <1 0 0> 0.018 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.019 210.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.026 210.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.030 297.9
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.030 168.4
Cu (mp-30) <1 0 0> <1 0 0> 0.032 64.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.037 229.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.038 81.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.043 196.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.045 64.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.053 196.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.054 206.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.054 112.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.056 145.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.057 16.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.058 275.0
BN (mp-984) <1 0 1> <1 1 0> 0.060 183.3
Ni (mp-23) <1 1 1> <1 1 1> 0.061 84.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.062 114.6
Ni (mp-23) <1 1 0> <1 1 0> 0.062 68.8
Mg (mp-153) <1 0 1> <1 1 0> 0.064 320.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.065 324.1
Cu (mp-30) <1 1 0> <1 1 0> 0.074 206.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.077 45.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.084 297.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.085 91.7
C (mp-66) <1 0 0> <1 0 0> 0.086 64.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.088 229.2
C (mp-48) <1 0 0> <1 0 0> 0.094 307.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.099 45.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.100 243.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 29 29 0 0 0
29 135 29 0 0 0
29 29 135 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
8 -1.4 -1.4 0 0 0
-1.4 8 -1.4 0 0 0
-1.4 -1.4 8 0 0 0
0 0 0 26.1 0 0
0 0 0 0 26.1 0
0 0 0 0 0 26.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al
Final Energy/Atom
-3.3694 eV
Corrected Energy
-13.4775 eV
-13.4775 eV = -13.4775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57952

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)