Final Magnetic Moment0.899 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlH12(ClO2)3 + RuCl3 + H2O |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 297.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 143.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 297.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 246.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 143.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 297.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 246.4 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 121.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 297.4 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 242.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 143.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 246.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 246.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 246.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 246.4 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 297.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 297.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 143.6 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 121.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 246.4 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 223.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 143.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 246.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 246.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 121.2 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 223.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 121.2 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 242.3 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 297.4 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 242.3 |
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 |
---|---|---|---|
CrH12(ClO2)3 (mp-745175) | 0.5345 | 0.000 | 4 |
Mg4Al3(HO)17 (mp-690136) | 0.6113 | 0.057 | 4 |
SnH10Cl4O5 (mp-766259) | 0.5463 | 0.001 | 4 |
AlH12(ClO2)3 (mp-23743) | 0.5239 | 0.000 | 4 |
MgH10SO9 (mp-24399) | 0.5559 | 0.033 | 4 |
CoPH6O6F (mp-743618) | 0.6067 | 0.007 | 5 |
MnAlP2(HO)15 (mp-763195) | 0.5838 | 0.113 | 5 |
CdCuH8(ClO)4 (mp-753954) | 0.5296 | 0.028 | 5 |
CrH12N3(OF2)3 (mp-745188) | 0.5951 | 0.381 | 5 |
Cd4NiH20(ClO)10 (mp-745114) | 0.4618 | 0.017 | 5 |
MnH8C2S2(NO2)2 (mp-767297) | 0.6852 | 0.232 | 6 |
FeH12C2S2(O2F)6 (mp-743577) | 0.7171 | 0.183 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.6605 | 0.148 | 6 |
MgH8C2S2(NO2)2 (mp-556025) | 0.5944 | 0.081 | 6 |
VH12C2S2(O2F)6 (mp-744032) | 0.7101 | 0.151 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7327 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H Ru_pv Cl O |
Final Energy/Atom-4.8037 eV |
Corrected Energy-378.8177 eV
Uncorrected energy = -365.0777 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -378.8177 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)