Final Magnetic Moment0.002 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-3.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.098 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 151.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.004 | 151.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.008 | 199.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.015 | 199.4 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.019 | 322.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.020 | 255.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.021 | 55.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.025 | 191.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.028 | 247.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.030 | 199.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 0.035 | 268.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.053 | 143.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.053 | 199.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.055 | 151.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.056 | 199.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.056 | 167.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.056 | 127.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.067 | 223.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.069 | 223.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.071 | 223.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.076 | 47.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.083 | 247.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.085 | 71.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.085 | 143.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.088 | 151.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.089 | 167.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.090 | 276.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 0.091 | 276.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.093 | 199.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.097 | 231.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.098 | 255.2 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.104 | 311.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.107 | 231.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.107 | 327.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.113 | 127.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.115 | 327.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.116 | 127.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.117 | 127.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.117 | 295.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.120 | 199.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.124 | 199.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.129 | 191.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.130 | 199.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.136 | 23.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.145 | 287.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.147 | 71.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.152 | 327.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 0.157 | 159.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.161 | 159.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.164 | 127.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
374 | 213 | 94 | 18 | 0 | 0 |
213 | 374 | 94 | -18 | 0 | 0 |
94 | 94 | 378 | 0 | 0 | 0 |
18 | -18 | 0 | 129 | 0 | 0 |
0 | 0 | 0 | 0 | 129 | 18 |
0 | 0 | 0 | 0 | 18 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -2.3 | -0.5 | -0.9 | 0 | 0 |
-2.3 | 4.1 | -0.5 | 0.9 | 0 | 0 |
-0.5 | -0.5 | 2.9 | 0 | 0 | 0 |
-0.9 | 0.9 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | -1.8 |
0 | 0 | 0 | 0 | -1.8 | 12.9 |
Shear Modulus GV116 GPa |
Bulk Modulus KV214 GPa |
Shear Modulus GR104 GPa |
Bulk Modulus KR211 GPa |
Shear Modulus GVRH110 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.18294 | -0.02434 |
-0.02434 | 0.02433 | 0.00000 | -0.18293 | 0.00000 | 0.00000 |
-0.16229 | -0.16229 | -0.13922 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.26844 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.32 | -0.00 | -0.00 |
-0.00 | 3.32 | 0.00 |
-0.00 | 0.00 | 3.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.49 | -0.00 | -0.00 |
-0.00 | 10.49 | -0.00 |
-0.00 | -0.00 | 20.78 |
Polycrystalline dielectric constant
εpoly∞
3.28
|
Polycrystalline dielectric constant
εpoly
13.92
|
Refractive Index n1.81 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.391 | 9.316 | 11.941 | 5.096 | |||
pack_evans_james | -7.391 | 9.316 | 1.324 | 3.035 | |||
vinet | -7.392 | 9.312 | 12.109 | 4.628 | |||
tait | -7.392 | 9.310 | 1.340 | 5.159 | |||
birch_euler | -7.392 | 9.315 | 1.496 | 0.041 | |||
pourier_tarantola | -7.393 | 9.310 | 0.227 | 2.078 | |||
birch_lagrange | -7.399 | 9.313 | 0.837 | 5.804 | |||
murnaghan | -7.390 | 9.324 | 1.296 | 2.922 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlVO3 (mvc-13997) | 0.4161 | 0.323 | 3 |
TiAlO3 (mvc-13964) | 0.4270 | 0.258 | 3 |
AlFeO3 (mvc-13533) | 0.4553 | 0.429 | 3 |
ScInO3 (mp-768358) | 0.4214 | 0.074 | 3 |
InFeO3 (mp-24934) | 0.4416 | 0.047 | 3 |
LiFeOF2 (mp-853231) | 0.5260 | 0.051 | 4 |
Sc3Al3C2O5 (mp-1005666) | 0.7025 | 0.017 | 4 |
Zn3N2 (mp-754553) | 0.5852 | 0.010 | 2 |
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-7.3904 eV |
Corrected Energy-39.0587 eV
-39.0587 eV = -36.9518 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)