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-1.987 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbP(HO2)2 + H2O |
Band Gap5.201 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 105.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 210.0 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 210.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 247.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 224.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 224.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 165.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 204.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 287.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 165.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 267.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 272.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 210.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 287.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 210.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 299.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 287.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 272.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 287.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 287.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 210.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 229.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 178.4 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 247.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 149.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 229.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 1> | 210.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 204.6 |
C (mp-66) | <1 1 0> | <1 1 -1> | 107.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 149.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 172.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 224.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 224.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 247.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 224.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 149.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 107.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 210.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 204.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 287.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 114.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 287.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 210.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 165.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 267.5 |
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 |
---|---|---|---|
H2SeO4 (mp-23866) | 0.6818 | 0.000 | 3 |
HClO4 (mp-706301) | 0.6535 | 0.019 | 3 |
PH3O4 (mp-626464) | 0.5781 | 0.023 | 3 |
ReH3O5 (mp-626829) | 0.6973 | 0.065 | 3 |
H2SeO4 (mp-626024) | 0.6928 | 0.002 | 3 |
SnPHO4 (mp-690702) | 0.5647 | 0.000 | 4 |
RbH3(SO4)2 (mp-733612) | 0.5896 | 0.000 | 4 |
CsHSeO4 (mp-24141) | 0.5785 | 0.000 | 4 |
KP(HO2)2 (mp-695799) | 0.5873 | 0.048 | 4 |
Na2PH5O6 (mp-698223) | 0.5861 | 0.033 | 4 |
AgBH2OF4 (mp-24058) | 0.6741 | 0.000 | 5 |
Rb2PH3SeO8 (mp-686677) | 0.6860 | 0.005 | 5 |
RbPHO3F (mp-677138) | 0.7201 | 0.024 | 5 |
Rb2PH3SeO8 (mp-753854) | 0.6716 | 0.000 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.7050 | 0.540 | 5 |
FePH5NO4F (mp-705481) | 0.7262 | 0.649 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv P H O |
Final Energy/Atom-5.6760 eV |
Corrected Energy-263.4854 eV
Uncorrected energy = -249.7454 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -263.4854 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)