material

Li3Al2

ID:

mp-16506

DOI:

10.17188/1191958


Tags: Aluminium lithium (2/3)

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
-0.181 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
1.54 g/cm3

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

Decomposes To
Stable
Band Gap
0.243 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.4
Ag (mp-124) <1 1 1> <0 0 1> 0.001 119.7
C (mp-48) <0 0 1> <0 0 1> 0.001 68.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 68.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 17.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.005 273.6
BN (mp-984) <0 0 1> <0 0 1> 0.010 153.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.010 205.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 324.9
Cu (mp-30) <1 1 1> <0 0 1> 0.014 68.4
Au (mp-81) <1 1 1> <0 0 1> 0.016 119.7
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.018 125.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.018 314.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.020 222.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.024 256.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.028 51.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.030 222.3
Si (mp-149) <1 1 1> <0 0 1> 0.031 51.3
Cu (mp-30) <1 0 0> <0 0 1> 0.031 273.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.038 273.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.042 256.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.047 273.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.049 324.9
Si (mp-149) <1 0 0> <0 0 1> 0.053 324.9
Mg (mp-153) <0 0 1> <0 0 1> 0.053 222.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.060 273.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.061 273.6
BN (mp-984) <1 0 0> <0 0 1> 0.062 136.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.076 273.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.078 205.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.080 188.8
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.080 314.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.082 51.3
Mg (mp-153) <1 0 1> <0 0 1> 0.083 324.9
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.084 136.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.088 314.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.096 256.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.097 125.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.102 273.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.103 273.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.104 273.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.107 68.4
Ni (mp-23) <1 0 0> <1 0 1> 0.112 260.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.117 68.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.118 68.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.119 314.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.124 136.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.125 256.5
C (mp-66) <1 1 0> <0 0 1> 0.128 273.6
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.132 125.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 15 2 -18 0 0
15 113 2 18 0 0
2 2 91 0 0 0
-18 18 0 28 0 0
0 0 0 0 28 -18
0 0 0 0 -18 49
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.9 -0.2 9.1 0 0
-2.9 10.7 -0.2 -9.1 0 0
-0.2 -0.2 11 0 0 0
9.1 -9.1 0 48.5 0 0
0 0 0 0 48.5 18.3
0 0 0 0 18.3 27.3
Shear Modulus GV
41 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
2.02
Poisson's Ratio
0.16

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
-2.8260 eV
Corrected Energy
-14.1298 eV
-14.1298 eV = -14.1298 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57951

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)