material

LiAl3

ID:

mp-975906

DOI:

10.17188/1314914


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
Non-magnetic
Formation Energy / Atom
-0.074 eV

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

Energy Above Hull / Atom
0.016 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
2.23 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <0 0 1> 0.000 63.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 143.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.002 195.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.003 143.9
C (mp-48) <0 0 1> <1 1 0> 0.007 185.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.009 63.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.012 207.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.016 185.2
GaN (mp-804) <1 1 1> <1 0 1> 0.018 182.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.021 143.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.022 92.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.023 63.9
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.024 182.2
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.027 277.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.030 291.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.033 218.6
GaAs (mp-2534) <1 1 1> <1 0 0> 0.033 229.2
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.034 229.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.038 351.7
Cu (mp-30) <1 1 0> <1 0 0> 0.043 294.7
Ge (mp-32) <1 1 1> <1 0 0> 0.044 229.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.053 138.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.057 63.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.059 261.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.059 143.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.059 79.9
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.061 255.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.061 159.9
CdS (mp-672) <1 1 1> <0 0 1> 0.062 207.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.067 291.5
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.069 145.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.069 32.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.069 159.9
BN (mp-984) <1 1 0> <0 0 1> 0.070 335.7
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.077 195.9
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.078 255.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.086 175.9
MgO (mp-1265) <1 1 0> <1 0 1> 0.090 255.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.091 131.0
Al (mp-134) <1 1 0> <1 1 0> 0.094 46.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.105 319.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.105 16.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.106 46.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.107 261.9
C (mp-66) <1 1 1> <1 0 1> 0.108 291.5
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.114 255.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.115 229.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.119 46.3
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.121 291.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 28 40 0 0 0
28 127 40 0 0 0
40 40 99 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
9.1 -1 -3.3 0 0 0
-1 9.1 -3.3 0 0 0
-3.3 -3.3 12.8 0 0 0
0 0 0 33.6 0 0
0 0 0 0 33.6 0
0 0 0 0 0 30.9
Shear Modulus GV
35 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al
Final Energy/Atom
-3.3619 eV
Corrected Energy
-13.4475 eV
-13.4475 eV = -13.4475 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)