Final Magnetic Moment1.001 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-2.233 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.126 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2P4O13 + O2 |
Band Gap0.336 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/c [14] |
Hall-P 2ybc |
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> | <1 0 0> | 95.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 210.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 280.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 280.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 280.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 285.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 285.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 140.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 190.3 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 280.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 101.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 293.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 293.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 285.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 293.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 146.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 190.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 220.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 293.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 285.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 220.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 280.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 280.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 220.2 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 210.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 293.5 |
Si (mp-149) | <1 0 0> | <0 1 0> | 210.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 293.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 220.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 190.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 280.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 118.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 285.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 293.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 220.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 293.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 220.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 220.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 293.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 157.2 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 0> | 280.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 280.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 203.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 280.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoP2O7 (mp-689964) | 0.4463 | 0.096 | 3 |
MnP2O7 (mp-697788) | 0.4188 | 0.121 | 3 |
CoP2O7 (mp-697814) | 0.3315 | 0.101 | 3 |
SbP2O7 (mvc-1009) | 0.3184 | 0.159 | 3 |
FeP2O7 (mp-540440) | 0.3868 | 0.117 | 3 |
V3H8(NO4)2 (mp-766987) | 0.6583 | 0.066 | 4 |
BaVSi2O7 (mp-565626) | 0.6870 | 0.021 | 4 |
Cs2Ti(PO4)2 (mp-14864) | 0.6909 | 0.000 | 4 |
SbSO4F3 (mp-769377) | 0.6355 | 0.057 | 4 |
KV2PO8 (mp-566975) | 0.5915 | 0.000 | 4 |
VP2NCl10O (mp-579234) | 0.7020 | 0.129 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi P O |
Final Energy/Atom-6.6767 eV |
Corrected Energy-286.7313 eV
-286.7313 eV = -267.0671 eV (uncorrected energy) - 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)