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-3.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl4(B2O5)3 + Al5BO9 |
Band Gap5.831 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*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.000 | 228.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.000 | 228.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.000 | 52.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.001 | 228.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 228.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.004 | 70.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.004 | 228.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.005 | 334.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.007 | 334.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.007 | 125.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.007 | 217.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.012 | 158.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.014 | 52.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.015 | 158.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.035 | 228.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.036 | 228.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.043 | 250.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.043 | 70.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.049 | 70.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.078 | 217.0 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.083 | 325.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.083 | 123.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.089 | 70.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.095 | 211.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.096 | 334.0 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.096 | 217.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.117 | 211.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.128 | 228.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.130 | 313.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.141 | 313.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.146 | 125.3 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.149 | 211.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.175 | 211.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.178 | 281.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.180 | 334.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.186 | 211.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.188 | 211.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.209 | 123.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.210 | 140.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.221 | 281.3 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.231 | 125.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 0.231 | 217.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.244 | 228.5 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.246 | 125.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.247 | 158.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.247 | 175.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.250 | 52.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.253 | 228.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.254 | 158.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.263 | 52.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
482 | 139 | 84 | 20 | 0 | 0 |
139 | 482 | 84 | -20 | 0 | 0 |
84 | 84 | 317 | 0 | 0 | 0 |
20 | -20 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 20 |
0 | 0 | 0 | 0 | 20 | 171 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.6 | -0.5 | -0.6 | 0 | 0 |
-0.6 | 2.4 | -0.5 | 0.6 | 0 | 0 |
-0.5 | -0.5 | 3.4 | 0 | 0 | 0 |
-0.6 | 0.6 | 0 | 9.7 | 0 | 0 |
0 | 0 | 0 | 0 | 9.7 | -1.2 |
0 | 0 | 0 | 0 | -1.2 | 6 |
Shear Modulus GV141 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR131 GPa |
Bulk Modulus KR199 GPa |
Shear Modulus GVRH136 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiBO3 (mp-9716) | 0.1196 | 0.073 | 3 |
VBO3 (mp-18946) | 0.1126 | 0.000 | 3 |
FeBO3 (mp-19097) | 0.1084 | 0.000 | 3 |
CrBO3 (mp-19299) | 0.0916 | 0.000 | 3 |
GaBO3 (mp-1078259) | 0.0766 | 0.003 | 3 |
LiC2NO6 (mp-935266) | 0.2689 | 0.678 | 4 |
LiV(CO3)2 (mp-762019) | 0.2825 | 0.000 | 4 |
LiFe(CO3)2 (mp-768029) | 0.2759 | 0.000 | 4 |
MgSn(BO3)2 (mp-11715) | 0.1547 | 0.000 | 4 |
MnSn(BO3)2 (mp-25012) | 0.2442 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al B O |
Final Energy/Atom-7.7589 eV |
Corrected Energy-81.8025 eV
-81.8025 eV = -77.5887 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)