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-1.475 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2OsCl6 + H3ClO + CO2 + KCl + C + Os |
Band Gap0.561 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 299.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 99.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 199.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 299.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 162.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 299.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 299.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 199.4 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 299.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 299.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 177.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 99.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 199.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 299.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 162.2 |
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 |
---|---|---|---|
In(HO)3 (mp-757982) | 0.6604 | 0.059 | 3 |
NaH9O5 (mp-505077) | 0.7020 | 0.013 | 3 |
Na2H16O9 (mp-505185) | 0.5937 | 0.009 | 3 |
YFe3F15 (mvc-6574) | 0.6480 | 0.142 | 3 |
Ag2H16O9 (mp-778019) | 0.6914 | 0.077 | 3 |
Na5H29(IO12)2 (mp-723093) | 0.6953 | 0.055 | 4 |
Ta2Bi4Br7O2 (mp-554564) | 0.6027 | 0.003 | 4 |
Na9Cr2(H9O7)3 (mp-863862) | 0.6050 | 0.161 | 4 |
Re2Te4Cl22O (mp-653823) | 0.6069 | 0.045 | 4 |
Li9Cr2(H9O7)3 (mp-779829) | 0.7270 | 0.188 | 4 |
H2RuC3(ClO2)2 (mp-758659) | 0.7237 | 0.052 | 5 |
Te3W2Se4(Cl4O)2 (mp-566902) | 0.6280 | 0.054 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.6096 | 0.442 | 6 |
K2H4PtC6S6(N3O)2 (mp-696056) | 0.7480 | 0.212 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H Os_pv C Cl O |
Final Energy/Atom-4.8534 eV |
Corrected Energy-515.9938 eV
-515.9938 eV = -504.7571 eV (uncorrected energy) - 11.2366 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)