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-2.927 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY(PO3)3 + RbPO3 |
Band Gap5.504 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] |
---|---|---|---|
C (mp-48) | <1 0 1> | <0 1 0> | 222.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 299.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 281.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 299.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 115.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 281.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 281.9 |
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) | <0 1 1> | <1 0 -1> | 299.4 |
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> | 231.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 115.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 115.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 281.9 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 299.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 281.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 281.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 222.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 299.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 199.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.0 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 281.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 299.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 222.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 231.8 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 299.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 199.6 |
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> | 115.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 94.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 94.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 186.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 115.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 222.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 281.9 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 222.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 -1> | 299.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 299.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 281.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 299.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 281.9 |
GaSb (mp-1156) | <1 1 1> | <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) | 0.2811 | 0.040 | 3 |
Bi(PO3)4 (mp-25906) | 0.3335 | 0.037 | 3 |
Bi(PO3)4 (mp-504355) | 0.3590 | 0.031 | 3 |
LuP5O14 (mp-554113) | 0.3649 | 0.002 | 3 |
Zr(PO3)4 (mp-557909) | 0.3590 | 0.000 | 3 |
KDy(PO3)4 (mp-543036) | 0.0865 | 0.008 | 4 |
RbHo(PO3)4 (mp-541167) | 0.0364 | 0.003 | 4 |
RbTm(PO3)4 (mp-541168) | 0.0677 | 0.008 | 4 |
RbTb(PO3)4 (mp-555727) | 0.0288 | 0.000 | 4 |
RbGd(PO3)4 (mp-561138) | 0.0670 | 0.000 | 4 |
CaBePO4F (mp-6899) | 0.6831 | 0.006 | 5 |
GdP4H4NO12 (mp-560412) | 0.4991 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.4549 | 0.035 | 5 |
Ba2ZnGe2S6O (mp-17244) | 0.7211 | 0.000 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.5830 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Y_sv P O |
Final Energy/Atom-7.3739 eV |
Corrected Energy-563.8998 eV
Uncorrected energy = -530.9238 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -563.8998 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)