material

Li3Al

ID:

mp-975868

DOI:

10.17188/1314897


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
-0.075 eV

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

Energy Above Hull / Atom
0.052 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
1.18 g/cm3

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

Decomposes To
Li9Al4 + Li
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]
KTaO3 (mp-3614) <1 1 0> <0 0 1> -0.240 46.0
GaSe (mp-1943) <1 0 1> <0 0 1> -0.171 138.1
LiF (mp-1138) <1 1 1> <0 0 1> -0.100 230.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> -0.099 230.1
CeO2 (mp-20194) <1 1 1> <0 0 1> -0.081 153.4
GaSe (mp-1943) <0 0 1> <0 0 1> -0.080 76.7
Si (mp-149) <1 1 1> <0 0 1> -0.080 153.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> -0.056 46.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> -0.016 214.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> -0.011 137.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> -0.009 137.6
NaCl (mp-22862) <1 1 0> <1 0 0> -0.008 137.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> -0.007 137.6
GaSe (mp-1943) <1 0 0> <1 0 0> -0.006 68.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> -0.005 150.7
Fe3O4 (mp-19306) <1 1 0> <1 0 0> -0.005 103.2
TiO2 (mp-390) <1 0 0> <1 0 1> -0.004 37.7
TiO2 (mp-390) <1 1 0> <1 0 1> -0.004 263.7
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.003 172.0
TbScO3 (mp-31119) <1 0 1> <1 0 1> -0.002 113.0
NdGaO3 (mp-3196) <1 0 1> <1 0 1> -0.001 263.7
C (mp-66) <1 1 1> <1 0 0> -0.000 309.6
PbSe (mp-2201) <1 1 0> <1 0 0> -0.000 275.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -0.000 61.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 76.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.000 309.6
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.000 263.7
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.001 263.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.001 76.7
Ni (mp-23) <1 0 0> <0 0 1> 0.001 61.4
Ag (mp-124) <1 0 0> <0 0 1> 0.001 138.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.001 188.3
GaSb (mp-1156) <1 1 0> <1 0 0> 0.002 275.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.002 76.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.002 275.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.002 113.0
Mg (mp-153) <1 0 0> <1 0 1> 0.003 150.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.004 275.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.004 199.4
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.004 113.0
C (mp-48) <1 1 1> <1 0 1> 0.005 301.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.005 138.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.006 76.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 61.4
GaN (mp-804) <1 0 0> <1 0 1> 0.007 150.7
NaCl (mp-22862) <1 1 1> <1 0 0> 0.008 275.2
GaN (mp-804) <1 0 1> <1 0 0> 0.009 172.0
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.009 204.0
GaN (mp-804) <1 1 0> <1 1 0> 0.009 145.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 168.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 39 25 0 0 0
39 13 25 -0 0 0
25 25 35 0 0 0
0 -0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
10.1 48 -41.2 0 0 0
48 10.1 -41.2 0 0 0
-41.2 -41.2 87 0 0 0
0 0 0 32.4 0 0
0 0 0 0 32.4 0
0 0 0 0 0 24.3
Shear Modulus GV
19 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.22

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
-2.4437 eV
Corrected Energy
-9.7747 eV
-9.7747 eV = -9.7747 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)