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-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo2P3O13 |
Band Gap1.659 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 178.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 316.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 316.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 316.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 160.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 237.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 160.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 135.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 160.2 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 133.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 133.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 316.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 178.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 316.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 158.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 237.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 178.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 316.9 |
Si (mp-149) | <1 0 0> | <0 1 1> | 178.8 |
Au (mp-81) | <1 0 0> | <0 1 0> | 158.5 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 316.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 155.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 160.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 237.7 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 160.2 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 133.7 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 316.9 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 316.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 160.2 |
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 |
---|---|---|---|
Mo2P3O13 (mp-705358) | 0.1957 | 0.027 | 3 |
Cr2P3O13 (mp-540528) | 0.2354 | 0.092 | 3 |
Cr(PO4)2 (mp-697815) | 0.3170 | 0.189 | 3 |
Mo2P3O13 (mp-704225) | 0.3286 | 0.000 | 3 |
Mo2P3O13 (mp-696006) | 0.3155 | 0.013 | 3 |
LiCr2P3O13 (mp-779318) | 0.4414 | 0.128 | 4 |
CsMo4(PO4)7 (mp-645605) | 0.4449 | 0.000 | 4 |
RbV(PO4)2 (mp-565681) | 0.4418 | 0.000 | 4 |
NaMo2P3O13 (mp-566386) | 0.3861 | 0.000 | 4 |
CsNb(PO4)2 (mp-540750) | 0.4134 | 0.015 | 4 |
CsKMo4(P3O13)2 (mp-699557) | 0.4318 | 0.002 | 5 |
CsVGa(PO5)2 (mp-863295) | 0.5232 | 0.103 | 5 |
RbVGa(PO5)2 (mp-863294) | 0.6159 | 0.133 | 5 |
LiV2S2(O4F3)2 (mp-769600) | 0.6253 | 0.050 | 5 |
Na2Al2S3(Cl4O3)2 (mp-648140) | 0.6423 | 0.017 | 5 |
CsAlBP2HO9 (mp-542129) | 0.7379 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7081 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6457 | 0.119 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv P O |
Final Energy/Atom-7.1904 eV |
Corrected Energy-291.2379 eV
-291.2379 eV = -258.8544 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 14.1240 eV (MP Advanced 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)