material

LiAlO2

ID:

mp-3427

DOI:

10.17188/1206753


Tags: Lithium aluminium oxide - gamma

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
-3.096 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
2.53 g/cm3

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

Decomposes To
Stable
Band Gap
4.590 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
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%)

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]
TiO2 (mp-390) <1 0 1> <1 0 0> 0.003 198.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.004 246.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.009 66.2
AlN (mp-661) <1 1 1> <1 0 0> 0.010 198.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.010 191.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.016 246.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.016 109.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.019 246.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.020 218.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.024 198.5
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.026 42.9
Mg (mp-153) <0 0 1> <1 1 0> 0.026 140.4
AlN (mp-661) <1 0 0> <1 0 1> 0.026 171.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.027 216.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.028 27.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 218.8
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.031 271.0
LaF3 (mp-905) <1 1 0> <1 1 0> 0.040 93.6
Al (mp-134) <1 1 0> <1 0 0> 0.040 231.6
C (mp-48) <1 0 1> <1 0 0> 0.041 99.3
Mg (mp-153) <1 0 0> <1 0 0> 0.041 33.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.043 109.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.044 99.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.044 231.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.044 246.2
C (mp-48) <1 1 1> <1 1 1> 0.048 271.0
Ge (mp-32) <1 1 0> <1 0 0> 0.048 330.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.049 246.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.050 85.9
Ni (mp-23) <1 0 0> <0 0 1> 0.052 109.4
Mg (mp-153) <1 1 0> <1 0 1> 0.054 85.9
Ag (mp-124) <1 0 0> <0 0 1> 0.054 136.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.056 231.6
GaTe (mp-542812) <0 0 1> <1 0 1> 0.061 300.5
GaN (mp-804) <1 0 1> <1 0 1> 0.064 171.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.072 191.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.074 330.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.076 246.2
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.077 218.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.077 231.6
AlN (mp-661) <1 1 0> <1 1 0> 0.079 327.6
CdTe (mp-406) <1 0 0> <1 1 1> 0.088 216.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.092 234.0
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.097 300.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.097 330.9
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.098 327.6
InSb (mp-20012) <1 0 0> <1 1 1> 0.102 216.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.104 140.4
Mg (mp-153) <1 1 1> <0 0 1> 0.106 246.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.107 327.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 63 66 0 0 0
63 143 66 0 0 0
66 66 167 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
9.5 -3.1 -2.6 0 0 0
-3.1 9.5 -2.6 0 0 0
-2.6 -2.6 8 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.3
Shear Modulus GV
53 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Al
Final Energy/Atom
-6.6267 eV
Corrected Energy
-111.6455 eV
-111.6455 eV = -106.0271 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30249
  • 23815

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)