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-0.674 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.457 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + RhCl3 + N2 + Rh |
Band Gap3.661 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 1 0> | 252.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 252.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 252.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 126.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 254.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 160.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 169.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 252.5 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 252.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 254.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 254.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 254.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 252.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 169.4 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 252.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 181.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 252.5 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 252.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 254.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 160.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 181.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 252.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 126.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 254.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 169.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 252.5 |
Au (mp-81) | <1 1 1> | <1 0 1> | 181.1 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 252.5 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 252.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 252.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 252.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 84.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 181.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 252.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 254.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 160.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 181.1 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 181.1 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 152.0 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 152.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 169.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 84.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 181.1 |
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 |
---|---|---|---|
AlSCl7 (mp-555805) | 0.6271 | 0.000 | 3 |
FeSCl7 (mp-649334) | 0.7027 | 0.073 | 3 |
ReHg2O5 (mp-667291) | 0.7114 | 0.000 | 3 |
TiH10N3F5 (mp-743715) | 0.7335 | 0.400 | 4 |
K3Yb(SO4)3 (mp-622093) | 0.6974 | 0.274 | 4 |
AlH6N2Cl3 (mp-740718) | 0.6782 | 0.000 | 4 |
VH11N3Cl5 (mp-720859) | 0.7197 | 0.015 | 4 |
VH7N2O5 (mp-744328) | 0.6012 | 0.542 | 4 |
SnH22C6(NCl2)2 (mp-983519) | 0.6226 | 0.081 | 5 |
ZnH18Ru2Br7N6 (mp-707342) | 0.6300 | 0.032 | 5 |
CrH10S2(NO2)4 (mp-763306) | 0.6798 | 0.090 | 5 |
SnH14C4(Br2N)2 (mp-583589) | 0.6749 | 0.117 | 5 |
SnH46C18(Br2N)2 (mp-570929) | 0.5689 | 0.093 | 5 |
SnSb2H24C8(SCl)2 (mp-773893) | 0.6554 | 0.127 | 6 |
YH8C2S2NO9 (mp-709428) | 0.7320 | 0.437 | 6 |
ZrCuH8C2NCl6 (mp-569292) | 0.6900 | 0.015 | 6 |
ZrH27C8N2Cl5O2 (mp-738680) | 0.7194 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Rh_pv N Cl O |
Final Energy/Atom-4.9056 eV |
Corrected Energy-649.9022 eV
Uncorrected energy = -627.9182 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -649.9022 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)