Final Magnetic Moment0.015 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-1.225 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. |
Density8.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Ni(BiO3)2 + NiO |
Band Gap0.355 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 MauguinP21/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 152.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 335.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 89.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 137.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 308.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 54.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 274.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 208.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 211.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 91.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 30.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 54.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 61.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 335.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 223.3 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 206.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 91.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 253.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 137.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 270.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 168.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 211.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 246.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 152.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 156.3 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 122.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 126.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 84.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 184.8 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 312.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 152.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 213.8 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 152.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 295.4 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 246.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 312.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 308.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 244.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 366.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 122.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 274.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 42.2 |
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 |
---|---|---|---|
CaBiO3 (mvc-3850) | 0.1931 | 0.016 | 3 |
YScO3 (mp-755165) | 0.1870 | 0.029 | 3 |
NdInO3 (mp-755138) | 0.2154 | 0.015 | 3 |
MnTlO3 (mp-770870) | 0.2067 | 0.054 | 3 |
PrLuO3 (mp-21872) | 0.2065 | 0.013 | 3 |
PrMg(SnO3)2 (mvc-9297) | 0.1984 | 0.229 | 4 |
PrMg(WO3)2 (mvc-9654) | 0.2039 | 0.245 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.1597 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.1665 | 0.000 | 4 |
CaHo(SnO3)2 (mvc-9946) | 0.2098 | 0.129 | 4 |
Al2O3 (mp-642363) | 0.5647 | 0.280 | 2 |
Mn2O3 (mp-565203) | 0.6031 | 0.000 | 2 |
Mn5O8 (mp-18922) | 0.5809 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.6087 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.5809 | 0.009 | 2 |
LaMgFeSnO6 (mvc-9082) | 0.2524 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2658 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2716 | 0.329 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.2965 | 0.182 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2653 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv Bi O |
Final Energy/Atom-5.3157 eV |
Corrected Energy-124.7224 eV
Uncorrected energy = -106.3144 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -124.7224 eV
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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)