Final Magnetic Moment2.000 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 ToH2O + AlH12(ClO2)3 + RuCl3 |
Band Gap0.002 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 |
sign indicates spin ↑ ↓
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 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 |
---|---|---|---|
AlH12(ClO2)3 (mp-23743) | 0.6071 | 0.000 | 4 |
MgSb2(H4O3)6 (mp-24696) | 0.5975 | 0.028 | 4 |
Sc2H6(SeO4)3 (mp-776325) | 0.6115 | 0.018 | 4 |
CrH12(ClO2)3 (mp-745175) | 0.6311 | 0.000 | 4 |
AlH15(NF)6 (mp-541900) | 0.5699 | 0.117 | 4 |
H8PtO6 (mp-625112) | 0.6998 | 0.070 | 3 |
H8PtO6 (mp-625111) | 0.6895 | 0.070 | 3 |
H8PtO6 (mp-625208) | 0.6509 | 0.062 | 3 |
H8PtO6 (mp-625113) | 0.6249 | 0.084 | 3 |
H8PtO6 (mp-625154) | 0.7486 | 0.082 | 3 |
ZnInH14O7F5 (mp-729903) | 0.5562 | 0.000 | 5 |
CdCuH8(ClO)4 (mp-753954) | 0.6287 | 0.028 | 5 |
V2Cu3H24(OF)12 (mp-541115) | 0.5932 | 0.011 | 5 |
Na6TeP6(H2O5)6 (mp-707787) | 0.5861 | 0.137 | 5 |
Cd4NiH20(ClO)10 (mp-745114) | 0.5409 | 0.017 | 5 |
MnH8C2S2(NO2)2 (mp-767297) | 0.6971 | 0.103 | 6 |
K4Na2H18Pd(IO10)2 (mp-757218) | 0.6829 | 0.000 | 6 |
K6Na2MnH24(WO6)6 (mp-766955) | 0.6646 | 0.008 | 6 |
MgH8C2S2(NO2)2 (mp-556025) | 0.5978 | 0.078 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: Al H Ru_pv Cl O |
Final Energy/Atom-4.8006 eV |
Corrected Energy-378.8929 eV
-378.8929 eV = -364.8471 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
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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)