material

LiAlGe

ID:

mp-5920

DOI:

10.17188/1277179


Tags: Lithium aluminum germanide Lithium aluminium germanide (1/1/1)

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
-0.294 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
3.25 g/cm3

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

Decomposes To
Stable
Band Gap
0.056 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 36.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 51.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.5
GaN (mp-804) <0 0 1> <1 1 1> 0.000 62.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.003 217.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.005 326.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.009 153.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.011 72.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.011 102.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 144.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.012 62.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.012 51.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.016 289.8
Cu (mp-30) <1 1 0> <1 1 0> 0.024 204.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.027 251.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.032 289.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.032 289.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.035 253.6
C (mp-48) <0 0 1> <1 0 0> 0.035 253.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.036 144.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.037 217.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.037 251.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 204.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.045 307.4
Ni (mp-23) <1 0 0> <1 1 0> 0.067 256.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.073 253.6
Al (mp-134) <1 0 0> <1 0 0> 0.075 144.9
Al (mp-134) <1 1 1> <1 1 1> 0.077 251.0
Al (mp-134) <1 1 0> <1 1 0> 0.078 204.9
Ag (mp-124) <1 0 0> <1 0 0> 0.103 289.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.107 153.7
ZnO (mp-2133) <1 0 0> <1 1 1> 0.108 313.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.114 326.1
Ni (mp-23) <1 1 1> <1 1 1> 0.163 62.8
Ni (mp-23) <1 1 0> <1 1 0> 0.163 51.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.169 253.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.174 253.6
C (mp-66) <1 0 0> <1 0 0> 0.180 326.1
InP (mp-20351) <1 0 0> <1 0 0> 0.186 36.2
InP (mp-20351) <1 1 1> <1 1 1> 0.191 62.8
InP (mp-20351) <1 1 0> <1 1 0> 0.191 51.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.213 289.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.218 181.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.223 362.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.246 153.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.250 289.8
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.255 313.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.264 188.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.264 153.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 31 31 0 0 0
31 121 31 0 0 0
31 31 121 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
9.2 -1.9 -1.9 0 0 0
-1.9 9.2 -1.9 0 0 0
-1.9 -1.9 9.2 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 18.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Ge_d
Final Energy/Atom
-3.7207 eV
Corrected Energy
-11.1620 eV
-11.1620 eV = -11.1620 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 170035
  • 152087

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)