material

LiAlO2

ID:

mp-8001

DOI:

10.17188/1272699


Tags: Lithium aluminium oxide - alpha

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
-3.080 eV

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

Energy Above Hull / Atom
0.016 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
3.30 g/cm3

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

Decomposes To
LiAlO2
Band Gap
6.118 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

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 131.6
Ag (mp-124) <1 1 1> <0 0 1> 0.001 90.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 62.3
Ge (mp-32) <1 1 1> <0 0 1> 0.007 173.2
Au (mp-81) <1 1 1> <0 0 1> 0.010 90.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.011 353.3
Cu (mp-30) <1 1 1> <0 0 1> 0.025 90.0
C (mp-48) <1 1 1> <0 0 1> 0.037 235.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.038 173.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.046 277.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.050 145.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.059 131.6
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.062 141.6
C (mp-48) <1 0 1> <0 0 1> 0.065 159.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.065 214.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.067 242.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.069 173.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.071 193.9
C (mp-48) <1 0 0> <0 0 1> 0.079 76.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.087 221.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.088 221.6
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.096 288.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.102 297.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.106 162.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.109 162.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.111 81.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.115 110.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.120 242.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.121 284.8
InP (mp-20351) <1 1 1> <0 0 1> 0.124 62.3
Al (mp-134) <1 0 0> <1 0 0> 0.126 81.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.130 27.7
C (mp-48) <0 0 1> <0 0 1> 0.137 20.8
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.138 304.8
C (mp-66) <1 0 0> <1 0 0> 0.144 203.5
Si (mp-149) <1 0 0> <0 0 1> 0.147 242.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.148 90.0
LaF3 (mp-905) <1 1 0> <1 1 1> 0.151 283.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.154 27.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.154 242.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.161 325.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.170 117.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.176 81.4
C (mp-66) <1 1 1> <0 0 1> 0.177 90.0
AlN (mp-661) <1 0 1> <0 0 1> 0.182 90.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.193 242.4
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.199 288.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.200 138.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.201 90.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.207 214.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
394 86 28 -24 0 0
86 394 28 24 0 0
28 28 252 0 0 0
-24 24 0 64 0 0
0 0 0 0 64 -24
0 0 0 0 -24 154
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.7 -0.2 1.3 0 0
-0.7 2.8 -0.2 -1.3 0 0
-0.2 -0.2 4 0 0 0
1.3 -1.3 0 16.6 0 0
0 0 0 0 16.6 2.6
0 0 0 0 2.6 6.9
Shear Modulus GV
116 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
1.41
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.14 -0.01 -0.05
-0.01 3.15 -0.03
-0.05 -0.03 2.98
Dielectric Tensor εij (total)
13.47 -0.12 -0.70
-0.12 13.60 -0.43
-0.70 -0.43 11.26
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.09
Polycrystalline dielectric constant εpoly
(total)
12.78
Refractive Index n
1.76
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Al
Final Energy/Atom
-6.6111 eV
Corrected Energy
-27.8490 eV
-27.8490 eV = -26.4444 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28288

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)