material

LiAl

ID:

mp-1067

DOI:

10.17188/1187275


Tags: Lithium aluminium (1/1) - beta Aluminium lithium (1/1) Lithium aluminium (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
-0.179 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
1.75 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
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]
Ag (mp-124) <1 1 1> <1 1 1> 0.000 209.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 171.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 209.9
C (mp-66) <1 1 0> <1 1 0> 0.001 342.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 161.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 323.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 171.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.005 209.9
Au (mp-81) <1 1 1> <1 1 1> 0.008 209.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.009 279.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 80.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.015 228.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.015 323.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.016 70.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.016 202.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.016 282.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.016 282.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.018 209.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.019 342.8
GaN (mp-804) <0 0 1> <1 1 1> 0.020 279.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.023 228.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.023 323.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.023 171.4
Mg (mp-153) <0 0 1> <1 0 0> 0.025 282.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.026 323.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.026 279.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.027 161.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 80.8
Al (mp-134) <1 0 0> <1 0 0> 0.030 80.8
Ni (mp-23) <1 1 1> <1 1 1> 0.034 279.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.034 209.9
Ni (mp-23) <1 0 0> <1 0 0> 0.035 161.6
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.038 279.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.043 57.1
Cu (mp-30) <1 0 0> <1 0 0> 0.045 323.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.045 228.6
Si (mp-149) <1 1 0> <1 1 0> 0.049 171.4
InP (mp-20351) <1 0 0> <1 0 0> 0.049 323.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.049 70.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.051 40.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.052 228.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.052 171.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.053 70.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.054 342.8
CdS (mp-672) <0 0 1> <1 1 0> 0.055 228.6
Si (mp-149) <1 1 1> <1 1 1> 0.056 209.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.059 279.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.060 209.9
C (mp-48) <1 0 1> <1 1 0> 0.065 342.8
AlN (mp-661) <0 0 1> <1 1 0> 0.078 171.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 -7 35 0 0 0
-7 121 35 0 0 0
35 35 79 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
10 2.2 -5.4 0 0 0
2.2 10 -5.4 0 0 0
-5.4 -5.4 17.6 0 0 0
0 0 0 16.6 0 0
0 0 0 0 16.6 0
0 0 0 0 0 48.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
1.49
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al
Final Energy/Atom
-3.0078 eV
Corrected Energy
-12.0311 eV
-12.0311 eV = -12.0311 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1924
  • 608339
  • 608342
  • 608344
  • 608345
  • 608346
  • 57950
  • 240107
  • 240108
  • 240109
  • 240110
  • 240111
  • 240112
  • 240113
  • 240114
  • 240115
  • 240116
  • 240117
  • 240118
  • 240119
  • 240120
  • 240121
  • 240122
  • 240123
  • 240124
  • 240125

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)