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-3.436 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.044 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
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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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 259.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 239.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.008 | 180.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.021 | 330.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.044 | 252.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.045 | 259.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.054 | 80.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.068 | 140.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.083 | 160.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.096 | 60.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.096 | 180.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.120 | 180.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.121 | 180.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.123 | 259.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.135 | 140.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.141 | 315.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.143 | 198.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.147 | 259.9 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.149 | 299.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.173 | 60.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.175 | 219.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.186 | 279.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.187 | 160.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.189 | 222.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.205 | 359.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.207 | 100.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.210 | 259.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.229 | 339.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.232 | 160.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.248 | 319.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.265 | 218.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.280 | 259.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.290 | 315.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.294 | 315.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.310 | 299.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.314 | 259.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.322 | 189.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.339 | 259.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.347 | 319.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.348 | 259.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.354 | 180.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.359 | 100.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.385 | 239.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.387 | 259.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.393 | 60.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.415 | 218.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.424 | 330.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.431 | 140.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.445 | 264.5 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.446 | 299.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
452 | 150 | 107 | 20 | 0 | 0 |
150 | 452 | 107 | -20 | 0 | 0 |
107 | 107 | 454 | 0 | 0 | 0 |
20 | -20 | 0 | 132 | 0 | 0 |
0 | 0 | 0 | 0 | 132 | 20 |
0 | 0 | 0 | 0 | 20 | 151 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.8 | -0.4 | -0.5 | 0 | 0 |
-0.8 | 2.6 | -0.4 | 0.5 | 0 | 0 |
-0.4 | -0.4 | 2.4 | 0 | 0 | 0 |
-0.5 | 0.5 | 0 | 7.8 | 0 | 0 |
0 | 0 | 0 | 0 | 7.8 | -1 |
0 | 0 | 0 | 0 | -1 | 6.8 |
Shear Modulus GV149 GPa |
Bulk Modulus KV232 GPa |
Shear Modulus GR145 GPa |
Bulk Modulus KR232 GPa |
Shear Modulus GVRH147 GPa |
Bulk Modulus KVRH232 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.24 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.483 | 8.764 | 12.920 | 5.149 | |||
pack_evans_james | -7.483 | 8.764 | 1.432 | 3.053 | |||
vinet | -7.483 | 8.760 | 13.104 | 4.657 | |||
tait | -7.483 | 8.759 | 1.449 | 5.178 | |||
birch_euler | -7.483 | 8.764 | 1.619 | 0.059 | |||
pourier_tarantola | -7.484 | 8.759 | 0.246 | 2.096 | |||
birch_lagrange | -7.490 | 8.762 | 0.907 | 5.820 | |||
murnaghan | -7.481 | 8.772 | 1.402 | 2.939 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VCrO3 (mp-775827) | 0.1281 | 0.034 | 3 |
VCrO3 (mp-770778) | 0.1284 | 0.034 | 3 |
NiSnO3 (mp-770398) | 0.1145 | 0.026 | 3 |
VCrO3 (mp-768065) | 0.1307 | 0.721 | 3 |
VCrO3 (mp-769640) | 0.1290 | 0.032 | 3 |
Mg2VWO6 (mvc-5881) | 0.3295 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3618 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3803 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.2640 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3065 | 0.000 | 4 |
V2O3 (mp-714863) | 0.0668 | 0.000 | 2 |
V2O3 (mp-562005) | 0.0609 | 0.000 | 2 |
Fe2O3 (mp-24972) | 0.0621 | 0.000 | 2 |
Fe2O3 (mp-714977) | 0.0667 | 0.000 | 2 |
V2O3 (mp-18937) | 0.0627 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6075 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7330 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6870 | 0.054 | 5 |
Explore more synthesis descriptions for materials of composition Al2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al O |
Final Energy/Atom-7.4814 eV |
Corrected Energy-78.9356 eV
Uncorrected energy = -74.8136 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -78.9356 eV
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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)