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 OrderingUnknown |
Formation Energy / Atom-3.410 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 |
Band Gap4.598 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.000 | 320.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.001 | 64.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.003 | 64.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.006 | 64.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.021 | 320.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 0.036 | 228.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.037 | 64.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.040 | 100.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.045 | 320.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.047 | 192.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.052 | 133.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.061 | 320.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.076 | 320.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.076 | 99.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.084 | 320.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.095 | 64.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.098 | 64.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.106 | 133.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.118 | 320.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.143 | 256.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.156 | 64.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.158 | 320.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.166 | 320.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.179 | 320.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.180 | 256.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.208 | 256.1 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.212 | 284.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.215 | 192.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.225 | 128.0 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.235 | 284.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.237 | 163.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.238 | 320.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.250 | 64.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.257 | 256.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.264 | 298.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 0.266 | 284.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.267 | 298.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.267 | 320.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.274 | 256.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.293 | 320.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.293 | 284.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.298 | 94.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.300 | 99.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.302 | 284.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.306 | 128.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.308 | 320.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.310 | 256.1 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.318 | 284.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.331 | 320.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.334 | 192.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
270 | 153 | 149 | 0 | -15 | 0 |
153 | 301 | 148 | 0 | -1 | 0 |
149 | 148 | 305 | 0 | -15 | 0 |
0 | 0 | 0 | 158 | 0 | -9 |
-15 | -1 | -15 | 0 | 148 | 0 |
0 | 0 | 0 | -9 | 0 | 147 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -2.1 | -1.9 | 0 | 0.4 | 0 |
-2.1 | 5.1 | -1.5 | 0 | -0.3 | 0 |
-1.9 | -1.5 | 4.9 | 0 | 0.3 | 0 |
0 | 0 | 0 | 6.4 | 0 | 0.4 |
0.4 | -0.3 | 0.3 | 0 | 6.8 | 0 |
0 | 0 | 0 | 0.4 | 0 | 6.8 |
Shear Modulus GV119 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR103 GPa |
Bulk Modulus KR196 GPa |
Shear Modulus GVRH111 GPa |
Bulk Modulus KVRH197 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4Co7(OF7)2 (mp-849401) | 0.3169 | 0.062 | 4 |
Li4Ni7(OF7)2 (mp-868357) | 0.3186 | 0.066 | 4 |
Li4Co7O3F13 (mp-764264) | 0.3436 | 0.081 | 4 |
Li4Fe7(OF7)2 (mp-764476) | 0.2824 | 0.063 | 4 |
Li4Fe7(OF7)2 (mp-764675) | 0.3419 | 0.043 | 4 |
Fe43O64 (mp-705779) | 0.2578 | 0.088 | 2 |
Fe2O3 (mp-705773) | 0.2704 | 0.193 | 2 |
Al2O3 (mp-759943) | 0.0789 | 0.033 | 2 |
Fe21O32 (mp-698578) | 0.3337 | 0.716 | 2 |
Fe2O3 (mp-705547) | 0.3586 | 0.171 | 2 |
Al5(NiO4)3 (mvc-11911) | 0.2396 | 0.086 | 3 |
Al5(CoO4)3 (mvc-13349) | 0.2411 | 0.074 | 3 |
Al5(FeO4)3 (mvc-14250) | 0.2276 | 0.148 | 3 |
Al11NO15 (mp-675682) | 0.1849 | 0.042 | 3 |
Ga11NO15 (mp-676333) | 0.1820 | 0.044 | 3 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.5681 | 0.098 | 5 |
Li10Mg12Fe(PO4)12 (mp-850147) | 0.5013 | 0.003 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.5484 | 0.023 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.5405 | 0.022 | 5 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.5718 | 0.032 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7207 | 0.010 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Al O |
Final Energy/Atom-7.4490 eV |
Corrected Energy-314.8168 eV
-314.8168 eV = -297.9619 eV (uncorrected energy) - 16.8550 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)