Final Magnetic Moment10.000 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-2.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.103 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 231.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 287.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 306.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 76.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 151.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 289.6 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 287.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 306.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 76.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 306.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 139.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 153.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 139.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 153.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 95.9 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 95.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 95.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 153.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 289.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 306.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 76.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 153.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 289.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 306.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 289.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 76.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 287.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 289.6 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 76.5 |
C (mp-48) | <1 0 1> | <0 1 0> | 306.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 289.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 153.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 289.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 1 0> | 153.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 76.5 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 191.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 153.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 289.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 289.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 95.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 229.5 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 287.8 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 306.0 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 260.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 130.3 |
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 |
---|---|---|---|
Fe3BO5 (mp-504752) | 0.3261 | 0.308 | 3 |
Mn3BO5 (mp-541746) | 0.2446 | 0.011 | 3 |
Fe3BO5 (mp-510551) | 0.2556 | 0.928 | 3 |
Fe3BO5 (mp-566785) | 0.2593 | 0.928 | 3 |
LiV2BO5 (mp-770361) | 0.2800 | 0.206 | 4 |
GaNi2BO5 (mp-541269) | 0.2359 | 0.000 | 4 |
Ni5Sn(BO5)2 (mp-565991) | 0.1047 | 0.000 | 4 |
FeNi2BO5 (mp-25748) | 0.1995 | 0.044 | 4 |
ScFe2BO5 (mp-1094074) | 0.2157 | 0.003 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Hf_pv Ni_pv B O |
Final Energy/Atom-6.7139 eV |
Corrected Energy-561.7003 eV
Uncorrected energy = -483.4003 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Composition-based energy adjustment (-2.541 eV/atom x 20.0 atoms) = -50.8200 eV
Corrected energy = -561.7003 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)