Final Magnetic Moment26.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.863 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.214 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. |
Density5.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3SbO7 + Ni(SbO3)2 + Y2Si2O7 + NiO |
Band Gap2.095 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 252.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 202.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 252.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 252.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 151.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 303.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 252.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 303.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 252.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 252.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 303.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 252.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 202.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 303.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 252.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 252.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 252.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 303.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 252.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 151.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 132.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 303.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 252.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 202.1 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 252.6 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 151.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 132.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 252.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 132.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 303.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 303.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 252.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 264.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 132.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 264.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 252.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 264.4 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 303.1 |
C (mp-48) | <1 0 1> | <0 1 0> | 252.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 252.6 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 202.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 202.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 202.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 132.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 252.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 303.1 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 252.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 264.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn(FeO2)2 (mp-697830) | 0.6827 | 0.231 | 3 |
Li2Mn3F8 (mp-775265) | 0.6769 | 0.051 | 3 |
Zn3In2O6 (mp-682284) | 0.5559 | 0.037 | 3 |
Zn3In2O6 (mp-863430) | 0.5339 | 0.036 | 3 |
Co3(AsO4)2 (mp-25740) | 0.6476 | 0.476 | 3 |
Li3CrSi2O7 (mp-762312) | 0.5900 | 0.132 | 4 |
Li3VSi2O7 (mp-767270) | 0.5460 | 0.046 | 4 |
Li3FeSi2O7 (mp-762570) | 0.5424 | 0.207 | 4 |
Co8Te(AsO8)2 (mp-699598) | 0.6090 | 0.471 | 4 |
Si2Ni13(SbO14)2 (mvc-9635) | 0.5683 | 0.452 | 4 |
Mn2O3 (mp-771717) | 0.7453 | 0.088 | 2 |
Fe7O9 (mp-705558) | 0.6819 | 0.220 | 2 |
Fe2O3 (mp-715516) | 0.7488 | 0.749 | 2 |
Al4Si2Ni13(SbO14)2 (mvc-9362) | 0.3219 | 0.014 | 5 |
Y4Co13Si2(SbO14)2 (mvc-9478) | 0.3038 | 0.137 | 5 |
Al4Fe13Si2(SbO14)2 (mvc-9528) | 0.3218 | 0.208 | 5 |
Y4Mn13Si2(SbO14)2 (mvc-9485) | 0.2693 | 0.079 | 5 |
Y4Fe13Si2(SbO14)2 (mvc-9713) | 0.2251 | 0.656 | 5 |
Li3MnVP2(O4F)2 (mp-763904) | 0.7440 | 0.034 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv Si Ni_pv Sb O |
Final Energy/Atom-6.1662 eV |
Corrected Energy-349.9407 eV
-349.9407 eV = -302.1446 eV (uncorrected energy) - 28.1320 eV (MP Advanced Correction) - 19.6641 eV (MP Anion Correction)
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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)