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-3.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.605 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
Ag (mp-124) | <1 1 1> | <1 0 -1> | 0.000 | 210.0 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.004 | 250.2 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 0.016 | 210.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 0.017 | 280.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.018 | 300.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.028 | 203.1 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.029 | 211.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.029 | 283.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.034 | 65.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.037 | 150.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.038 | 196.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.042 | 133.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.050 | 283.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 0.053 | 315.0 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.059 | 234.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.064 | 127.0 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 0.066 | 175.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 0.068 | 140.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.069 | 296.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.074 | 203.1 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.077 | 270.8 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 0.078 | 175.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.081 | 270.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.091 | 266.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 0.094 | 175.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 -1> | 0.095 | 175.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.099 | 211.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.104 | 234.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.107 | 300.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.109 | 131.2 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.114 | 283.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.122 | 316.9 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.124 | 250.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.129 | 200.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.129 | 203.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.130 | 116.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.131 | 262.4 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.131 | 131.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.132 | 133.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.136 | 316.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.139 | 296.3 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 0.141 | 148.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 0.146 | 223.1 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 0.147 | 175.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.150 | 203.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.152 | 200.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.153 | 296.3 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 0.155 | 280.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.156 | 233.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 0.158 | 140.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
251 | 116 | 152 | 0 | -1 | 0 |
116 | 387 | 61 | 0 | 2 | 0 |
152 | 61 | 387 | 0 | 22 | 0 |
0 | 0 | 0 | 62 | 0 | 5 |
-1 | 2 | 22 | 0 | 119 | 0 |
0 | 0 | 0 | 5 | 0 | 128 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -1.4 | -2.1 | 0 | 0.5 | 0 |
-1.4 | 3 | 0.1 | 0 | -0.1 | 0 |
-2.1 | 0.1 | 3.4 | 0 | -0.7 | 0 |
0 | 0 | 0 | 16.1 | 0 | -0.6 |
0.5 | -0.1 | -0.7 | 0 | 8.5 | 0 |
0 | 0 | 0 | -0.6 | 0 | 7.8 |
Shear Modulus GV108 GPa |
Bulk Modulus KV187 GPa |
Shear Modulus GR93 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.16 | -0.00 | 0.01 |
-0.00 | 3.18 | -0.00 |
0.01 | -0.00 | 3.15 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.64 | -0.00 | -0.05 |
-0.00 | 9.21 | -0.00 |
-0.05 | -0.00 | 9.09 |
Polycrystalline dielectric constant
εpoly∞
3.16
|
Polycrystalline dielectric constant
εpoly
8.98
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.473 | 9.659 | 11.614 | 5.113 | |||
pack_evans_james | -7.473 | 9.660 | 1.288 | 3.041 | |||
vinet | -7.474 | 9.655 | 11.778 | 4.638 | |||
tait | -7.474 | 9.653 | 1.303 | 5.166 | |||
birch_euler | -7.473 | 9.659 | 1.455 | 0.047 | |||
pourier_tarantola | -7.475 | 9.654 | 0.221 | 2.084 | |||
birch_lagrange | -7.481 | 9.657 | 0.815 | 5.811 | |||
murnaghan | -7.472 | 9.668 | 1.260 | 2.927 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Mn3F8 (mp-764905) | 0.3284 | 0.039 | 3 |
Zn2Ge3O8 (mp-27843) | 0.3259 | 0.002 | 3 |
AlCoO3 (mp-773272) | 0.3348 | 0.102 | 3 |
ZnCoO3 (mp-765818) | 0.3193 | 0.036 | 3 |
LiFeF3 (mp-777393) | 0.2790 | 0.044 | 3 |
Li2Mg3Ti6O16 (mp-758770) | 0.3813 | 0.022 | 4 |
LiFeOF2 (mp-850136) | 0.2953 | 0.030 | 4 |
LiMnOF2 (mp-777099) | 0.2546 | 0.023 | 4 |
LiVOF2 (mp-765452) | 0.2633 | 0.018 | 4 |
Li2Zn3(Ge3O8)2 (mp-772981) | 0.3716 | 0.018 | 4 |
Fe21O32 (mp-698578) | 0.4027 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.4391 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.4861 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.4512 | 0.163 | 2 |
Ga2O3 (mp-886) | 0.1064 | 0.000 | 2 |
Li4CrTe2WO12 (mp-775509) | 0.7028 | 0.109 | 5 |
LiAlPO4F (mp-41795) | 0.7089 | 0.009 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6309 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6351 | 0.007 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.7025 | 0.244 | 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-7.4720 eV |
Corrected Energy-78.9335 eV
-78.9335 eV = -74.7198 eV (uncorrected energy) - 4.2137 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)