material

LiAlO2

ID:

mp-34993

DOI:

10.17188/1206919

Warnings: [?]
  1. Volume change > 20.0%

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
-3.006 eV

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

Energy Above Hull / Atom
0.089 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
3.41 g/cm3

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

Decomposes To
LiAlO2
Band Gap
4.504 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
P4m2 [115]
Hall
P 4 2
Point Group
42m
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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 198.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 137.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 167.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 167.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.007 76.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.011 30.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.013 76.1
Mg (mp-153) <0 0 1> <0 0 1> 0.014 167.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.016 60.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.016 274.1
GaN (mp-804) <1 1 0> <0 0 1> 0.024 350.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.032 76.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.033 139.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 137.1
C (mp-66) <1 1 0> <0 0 1> 0.043 380.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.047 319.8
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.056 296.0
Ni (mp-23) <1 0 0> <0 0 1> 0.057 60.9
Ag (mp-124) <1 0 0> <0 0 1> 0.060 137.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.062 289.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.064 213.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.079 335.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.080 335.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.080 139.5
Si (mp-149) <1 1 0> <0 0 1> 0.080 213.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.085 213.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.093 213.2
Ni (mp-23) <1 1 0> <1 0 0> 0.105 296.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.107 76.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.109 60.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.110 152.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.111 167.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.116 319.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.119 228.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.126 258.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.134 289.3
Au (mp-81) <1 0 0> <0 0 1> 0.135 137.1
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.136 274.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.140 76.1
BN (mp-984) <1 0 0> <0 0 1> 0.142 213.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.146 121.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.146 198.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.147 289.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.151 213.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.166 167.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.172 319.8
C (mp-48) <1 1 1> <0 0 1> 0.174 304.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.176 30.5
Si (mp-149) <1 0 0> <0 0 1> 0.181 30.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
318 124 96 0 0 0
124 318 96 0 0 0
96 96 179 0 0 0
0 0 0 160 0 0
0 0 0 0 160 0
0 0 0 0 0 178
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.1 -1.6 0 0 0
-1.1 4.1 -1.6 0 0 0
-1.6 -1.6 7.3 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 5.6
Shear Modulus GV
133 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Al Li_sv O
Final Energy/Atom
-6.5373 eV
Corrected Energy
-330.6455 eV
-330.6455 eV = -313.7905 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)