Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.593 eVIn 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. |
Hermann MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV53 GPa |
Bulk Modulus KV94 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR93 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.04041 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04041 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.04041 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.75 | 0.00 | 0.00 |
0.00 | 2.75 | 0.00 |
0.00 | 0.00 | 2.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.71 | 0.00 | 0.00 |
0.00 | 6.71 | 0.00 |
0.00 | 0.00 | 5.14 |
Polycrystalline dielectric constant
εpoly∞
2.73
|
Polycrystalline dielectric constant
εpoly
6.19
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSiN2 (mp-3606) | 0.3891 | 0.130 | 3 |
MgSiN2 (mp-3677) | 0.3898 | 0.000 | 3 |
GaAgS2 (mp-556916) | 0.3790 | 0.003 | 3 |
LiFeO2 (mp-850511) | 0.2916 | 0.768 | 3 |
Fe2CuS3 (mp-603934) | 0.3401 | 0.474 | 3 |
Li2AlFeO4 (mp-770411) | 0.1628 | 0.023 | 4 |
Li2AlVO4 (mp-770183) | 0.2103 | 0.153 | 4 |
Li2AlNiO4 (mp-770084) | 0.1473 | 0.085 | 4 |
Li2AlCoO4 (mp-769769) | 0.1670 | 0.060 | 4 |
Na2CdSnS4 (mp-561075) | 0.2713 | 0.000 | 4 |
CdP2 (mp-913) | 0.4508 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.4842 | 0.000 | 2 |
SnN (mvc-13927) | 0.4921 | 0.298 | 2 |
ZnP2 (mp-11025) | 0.4854 | 0.000 | 2 |
CdP2 (mp-12112) | 0.4504 | 0.000 | 2 |
Si (mp-1079297) | 0.5269 | 0.072 | 1 |
Si (mp-971661) | 0.4599 | 0.080 | 1 |
C (mp-1078845) | 0.5256 | 0.266 | 1 |
C (mp-1080826) | 0.4820 | 0.299 | 1 |
Si (mp-1095269) | 0.4343 | 0.094 | 1 |
Explore more synthesis descriptions for materials of composition LiAlO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al O |
Final Energy/Atom-6.6270 eV |
Corrected Energy-111.5278 eV
Uncorrected energy = -106.0318 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -111.5278 eV
|
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)