Final Magnetic Moment0.000 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-2.926 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY(PO3)3 + CsPO3 |
Band Gap5.540 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 281.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 281.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 116.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 281.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 227.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 203.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 281.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 281.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 281.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 94.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 233.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 116.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 116.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 281.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 281.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 281.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.0 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 281.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 227.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 281.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 113.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 281.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 281.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 116.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 94.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 186.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 227.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 281.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 281.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 281.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 281.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 281.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 281.9 |
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) | 0.3405 | 0.040 | 3 |
Bi(PO3)4 (mp-25906) | 0.3921 | 0.037 | 3 |
LuP5O14 (mp-554113) | 0.3876 | 0.002 | 3 |
DyP5O14 (mp-554583) | 0.3871 | 0.000 | 3 |
YP5O14 (mp-556335) | 0.3882 | 0.000 | 3 |
CsEu(PO3)4 (mp-1019736) | 0.1453 | 0.227 | 4 |
CsPr(PO3)4 (mp-572543) | 0.1843 | 0.007 | 4 |
CsGd(PO3)4 (mp-573001) | 0.0638 | 0.000 | 4 |
CsEr(PO3)4 (mp-561712) | 0.0606 | 0.009 | 4 |
CsNd(PO3)4 (mp-561886) | 0.1486 | 0.010 | 4 |
CaBePO4F (mp-6899) | 0.7315 | 0.006 | 5 |
GdP4H4NO12 (mp-560412) | 0.5597 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.5109 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6388 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Y_sv P O |
Final Energy/Atom-7.3683 eV |
Corrected Energy-564.2281 eV
-564.2281 eV = -530.5181 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)