Final Magnetic Moment1.011 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-2.366 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiP5O14 + Bi(PO3)3 + O2 |
Band Gap0.068 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 0> | <0 1 1> | 140.0 |
BN (mp-984) | <1 0 0> | <1 1 1> | 195.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 140.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 224.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 140.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 250.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 167.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 140.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 250.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 159.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 250.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 159.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 250.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 140.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 83.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 224.6 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 176.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 195.3 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 224.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 250.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 250.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 250.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 167.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 250.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 250.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 250.9 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 140.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 250.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 167.3 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 176.5 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 250.9 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 159.8 |
Au (mp-81) | <1 0 0> | <0 1 1> | 140.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 250.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 159.8 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 176.5 |
Ge (mp-32) | <1 1 0> | <0 1 1> | 140.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 167.3 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 112.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 136.2 |
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 |
---|---|---|---|
Sb(PO3)4 (mp-672963) | 0.1762 | 0.038 | 3 |
Sb(PO3)4 (mp-672950) | 0.1794 | 0.055 | 3 |
Mn(PO3)4 (mp-689960) | 0.2039 | 0.034 | 3 |
Nb(PO3)4 (mp-757155) | 0.2147 | 0.043 | 3 |
Sb(PO3)4 (mp-504341) | 0.1794 | 0.050 | 3 |
LiSb(PO3)4 (mp-504340) | 0.4843 | 0.042 | 4 |
Cs2AlP3O10 (mp-542656) | 0.4734 | 0.000 | 4 |
Cs2GaP3O10 (mp-562504) | 0.4829 | 0.000 | 4 |
LiSn2P5O16 (mp-757964) | 0.4659 | 0.100 | 4 |
CsMn(PO3)4 (mp-566977) | 0.4152 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.6258 | 0.053 | 2 |
V5O12 (mp-776915) | 0.3743 | 0.032 | 2 |
Cr3O8 (mp-641815) | 0.7193 | 0.140 | 2 |
Cr3O8 (mp-557959) | 0.6603 | 0.048 | 2 |
Cr3O8 (mp-561779) | 0.7218 | 0.140 | 2 |
CsKMo4(P3O13)2 (mp-699557) | 0.6856 | 0.002 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6843 | 0.249 | 5 |
CsVGa(PO5)2 (mp-863295) | 0.6583 | 0.103 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5037 | 0.005 | 5 |
TiP4H8N2O13 (mp-603612) | 0.6992 | 0.026 | 5 |
RbScBP2HO9 (mp-23809) | 0.7059 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6662 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6668 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.7224 | 0.027 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6581 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi P O |
Final Energy/Atom-6.8655 eV |
Corrected Energy-500.5623 eV
-500.5623 eV = -466.8524 eV (uncorrected energy) - 33.7099 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)