Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.395 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi(PO3)3 + BiP5O14 + O2 |
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 MauguinC2/c [15] |
Hall-C 2yc |
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) | <0 0 1> | <1 0 0> | 207.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 288.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 128.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 128.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 207.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 288.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 288.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 257.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 118.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 207.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 69.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 96.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 288.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 257.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 128.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 275.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 275.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 118.0 |
C (mp-66) | <1 1 0> | <1 0 -1> | 288.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 275.9 |
C (mp-66) | <1 0 0> | <1 0 -1> | 192.4 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 257.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 236.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 236.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 207.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 275.9 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 128.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 207.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 275.9 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 128.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 257.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 275.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 207.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 128.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 128.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 275.9 |
Si (mp-149) | <1 1 0> | <0 1 0> | 128.5 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 138.0 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 236.1 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 257.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 138.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 288.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 257.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 257.0 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 207.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 145.9 |
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 |
---|---|---|---|
Bi(PO3)4 (mp-673020) | 0.2429 | 0.040 | 3 |
DyP5O14 (mp-779893) | 0.2761 | 0.009 | 3 |
Bi(PO3)4 (mp-26574) | 0.2790 | 0.041 | 3 |
EuP5O14 (mp-566534) | 0.2882 | 0.196 | 3 |
Sb(PO3)4 (mp-26952) | 0.2335 | 0.035 | 3 |
CsPr(PO3)4 (mp-572543) | 0.3083 | 0.007 | 4 |
RbNd(PO3)4 (mp-540611) | 0.3205 | 0.007 | 4 |
NdTl(PO3)4 (mp-540742) | 0.3099 | 0.000 | 4 |
CsNd(PO3)4 (mp-561886) | 0.3128 | 0.010 | 4 |
RbGd(PO3)4 (mp-561138) | 0.3238 | 0.000 | 4 |
GdP4H4NO12 (mp-560412) | 0.5691 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.4438 | 0.035 | 5 |
Ba2ZnGe2S6O (mp-17244) | 0.7209 | 0.000 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6754 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi P O |
Final Energy/Atom-6.8942 eV |
Corrected Energy-251.2563 eV
-251.2563 eV = -234.4013 eV (uncorrected energy) - 16.8550 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)