Final Magnetic Moment0.001 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-1.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.142 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3RhO9 + PH3O4 + RhO2 + 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 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 145.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 295.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 295.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 267.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 53.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 213.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 98.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 213.7 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 144.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 295.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 53.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 267.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 267.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 213.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 213.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 320.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 213.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 267.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 267.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 213.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 160.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 213.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 53.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 267.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 112.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 295.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 267.1 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 160.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 320.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 267.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 320.5 |
C (mp-66) | <1 1 0> | <1 1 -1> | 144.0 |
C (mp-66) | <1 1 1> | <0 1 0> | 267.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 213.7 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 267.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 295.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 213.7 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 320.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 213.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 320.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 196.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 267.1 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 213.7 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 224.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 144.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 213.7 |
Au (mp-81) | <1 1 1> | <0 1 0> | 267.1 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 320.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 295.4 |
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 |
---|---|---|---|
La2Ti3O9 (mp-770454) | 0.7409 | 0.083 | 3 |
Ge7H18O23 (mp-627442) | 0.6388 | 0.093 | 3 |
Re2H4O9 (mp-625238) | 0.6413 | 0.026 | 3 |
Ag(H7O4)2 (mp-777775) | 0.7382 | 0.069 | 3 |
CrH6SO7 (mp-745180) | 0.4273 | 0.026 | 4 |
InP(H2O3)2 (mp-707473) | 0.4661 | 0.003 | 4 |
ZnH4SeO6 (mp-605344) | 0.4384 | 0.018 | 4 |
ZnPH3O5 (mp-707311) | 0.4904 | 0.011 | 4 |
CaAs(HO)7 (mp-24359) | 0.4220 | 0.015 | 4 |
Li2CoH12(SO7)2 (mp-770638) | 0.5074 | 0.062 | 5 |
Na2ZnP2(H5O6)2 (mp-707459) | 0.4248 | 0.016 | 5 |
MgB2P2H8O13 (mp-542843) | 0.5071 | 0.012 | 5 |
Li2CrP4(H4O5)4 (mp-763724) | 0.5070 | 0.052 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.5151 | 0.001 | 5 |
NiH32C8S4(NO5)2 (mp-579895) | 0.5762 | 0.150 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.6981 | 0.065 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5826 | 0.052 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.6405 | 0.196 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.6792 | 0.170 | 6 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.7151 | 0.047 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6729 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H Rh_pv O |
Final Energy/Atom-6.0831 eV |
Corrected Energy-207.0253 eV
Uncorrected energy = -194.6593 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Corrected energy = -207.0253 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)