Final Magnetic Moment0.047 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-2.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2P4O13 + 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 274.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 246.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 123.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 184.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 123.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 123.5 |
C (mp-66) | <1 1 1> | <1 0 1> | 178.2 |
Mg (mp-153) | <0 0 1> | <1 1 -1> | 184.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 274.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 274.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 164.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 183.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 274.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 274.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 274.4 |
WS2 (mp-224) | <0 0 1> | <1 1 -1> | 184.6 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 274.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 274.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 274.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 274.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 178.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 274.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 274.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 274.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 164.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 274.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 274.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 164.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 -1> | 184.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 274.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 1> | 164.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 274.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 164.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 123.5 |
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 |
---|---|---|---|
BiP2O7 (mp-766118) | 0.1627 | 0.059 | 3 |
SbP2O7 (mp-26342) | 0.2565 | 0.034 | 3 |
BiP2O7 (mp-26594) | 0.2341 | 0.044 | 3 |
BiP2O7 (mp-672981) | 0.2614 | 0.052 | 3 |
BiP2O7 (mp-26210) | 0.1326 | 0.044 | 3 |
LiNi(PO3)3 (mp-861183) | 0.4620 | 0.035 | 4 |
MnV(P2O7)2 (mp-774043) | 0.4635 | 0.006 | 4 |
LiSn(PO3)3 (mp-26897) | 0.4413 | 0.044 | 4 |
NiPO4F (mp-25589) | 0.3949 | 0.333 | 4 |
KCa(PO3)3 (mp-11625) | 0.3950 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.5381 | 0.115 | 2 |
V5O12 (mp-776915) | 0.7314 | 0.032 | 2 |
Cr3O8 (mp-641815) | 0.6337 | 0.180 | 2 |
Cr3O8 (mp-715515) | 0.6311 | 0.180 | 2 |
Cr3O8 (mp-561779) | 0.6353 | 0.180 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.3689 | 0.126 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.5772 | 0.002 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.3909 | 0.180 | 5 |
K2CoP2WO10 (mp-645301) | 0.5580 | 0.062 | 5 |
K2NiP2WO10 (mp-566161) | 0.5641 | 0.119 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6442 | 0.030 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi P O |
Final Energy/Atom-6.7508 eV |
Corrected Energy-289.2673 eV
Uncorrected energy = -270.0313 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -289.2673 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)