Final Magnetic Moment1.893 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-1.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density8.78 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 Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 1> | 51.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 259.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 208.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 133.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 166.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 30.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 207.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 60.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 304.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 166.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 333.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 133.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 222.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 277.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 166.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 270.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 155.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 166.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 270.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 215.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 133.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 266.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 166.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 208.2 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 207.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 133.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 92.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 222.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 83.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 308.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 103.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 182.6 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 270.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 259.0 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 155.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 133.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 215.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 154.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 215.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 154.1 |
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 |
---|---|---|---|
NdInO3 (mp-755138) | 0.1253 | 0.015 | 3 |
PrLuO3 (mp-21872) | 0.1518 | 0.013 | 3 |
NaMnF3 (mp-560242) | 0.1442 | 0.000 | 3 |
TiMnO3 (mp-565904) | 0.1598 | 0.060 | 3 |
NaMnF3 (mp-616258) | 0.1409 | 0.000 | 3 |
Ca2SnSbO6 (mvc-3972) | 0.1922 | 0.076 | 4 |
HoMgTi2O6 (mvc-9843) | 0.2230 | 0.058 | 4 |
HoMgCr2O6 (mvc-10197) | 0.2110 | 0.098 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.1819 | 0.000 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.2262 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6600 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.6141 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6779 | 0.030 | 2 |
Mn5O8 (mp-18922) | 0.6508 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6562 | 0.009 | 2 |
CaDyMnSnO6 (mp-706325) | 0.3282 | 0.211 | 5 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.3099 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3233 | 0.290 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2882 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2959 | 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-5.3032 eV |
Corrected Energy-124.4722 eV
Uncorrected energy = -106.0642 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 = -124.4722 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)