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-0.893 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + Os + I + C |
Band Gap2.282 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/m [11] |
Hall-P 2yb |
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 1> | <0 1 0> | 193.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 242.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 242.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 339.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 339.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 141.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 290.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 339.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 105.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 290.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 116.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 105.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 208.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 290.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 242.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 208.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 339.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 339.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 242.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 208.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 339.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 145.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 141.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 290.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 141.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 339.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 104.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 92.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 277.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 290.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 116.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 339.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 277.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 277.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 210.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 290.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 339.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 339.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 208.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 104.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 339.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 232.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 242.1 |
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 |
---|---|---|---|
Fe2(CO)9 (mp-643081) | 0.6761 | 0.654 | 3 |
As(CN)3 (mp-623837) | 0.5758 | 0.500 | 3 |
P(CN)3 (mp-622020) | 0.7087 | 0.655 | 3 |
Hg(CN)2 (mp-573909) | 0.7297 | 0.415 | 3 |
MoH4O5 (mp-625711) | 0.7437 | 0.204 | 3 |
Co3C9SeO9 (mp-745113) | 0.4883 | 0.416 | 4 |
Mn2C7S2O7 (mp-630859) | 0.4753 | 0.606 | 4 |
FeC3SO3 (mp-636243) | 0.5141 | 0.614 | 4 |
FeC3SeO3 (mp-616539) | 0.4473 | 0.625 | 4 |
BiIr3(CO)9 (mp-647708) | 0.4328 | 0.218 | 4 |
CuN6 (mp-608366) | 0.6923 | 0.319 | 2 |
SbN9 (mp-510350) | 0.6563 | 0.245 | 2 |
CrFe2C10(Se2O5)2 (mp-652318) | 0.7133 | 0.561 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv C I O |
Final Energy/Atom-7.5387 eV |
Corrected Energy-249.6667 eV
-249.6667 eV = -241.2392 eV (uncorrected energy) - 8.4275 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)