Final Magnetic Moment0.003 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-1.638 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKHSO4 + H2O + RuO2 + Ru |
Band Gap2.083 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> | <1 0 -1> | 237.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 324.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 216.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 151.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 111.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 216.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 324.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 111.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 324.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 270.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 310.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 223.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 270.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 270.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 223.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 232.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 310.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 216.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 232.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 232.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 151.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 324.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 324.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 270.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 216.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 324.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 310.2 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 283.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 310.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 216.1 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 151.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 155.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 310.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 151.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 310.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 216.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 324.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 310.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 310.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.5 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.7259 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.7282 | 0.487 | 3 |
La2Ti3O9 (mp-770454) | 0.7378 | 0.083 | 3 |
CrPO4 (mp-767021) | 0.7258 | 0.064 | 3 |
Ni2P2O9 (mvc-9066) | 0.7451 | 0.223 | 3 |
CuH16(ClO8)2 (mp-705846) | 0.4605 | 0.046 | 4 |
Mg3P2(HO)16 (mp-766572) | 0.4606 | 0.013 | 4 |
MnP2(H4O5)2 (mp-745106) | 0.4394 | 0.000 | 4 |
CoP2(H4O5)2 (mp-25477) | 0.4433 | 0.000 | 4 |
NiP2(H4O5)2 (mp-542954) | 0.4369 | 0.000 | 4 |
K2FeH12(SO7)2 (mp-543050) | 0.1495 | 0.000 | 5 |
K2CoH12(SO7)2 (mp-549032) | 0.1830 | 0.000 | 5 |
K2NiH12(SO7)2 (mp-25778) | 0.1588 | 0.000 | 5 |
K2FeH12(SO7)2 (mp-565841) | 0.1787 | 0.000 | 5 |
K2NiH12(SO7)2 (mp-566571) | 0.1250 | 0.000 | 5 |
InBP2H5NO9 (mp-752709) | 0.6744 | 0.000 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6828 | 0.017 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6036 | 0.000 | 6 |
CsKTeH6SO10 (mp-559375) | 0.6174 | 0.000 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6279 | 0.012 | 6 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.5961 | 0.001 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7260 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H Ru_pv S O |
Final Energy/Atom-5.4047 eV |
Corrected Energy-357.4105 eV
-357.4105 eV = -335.0925 eV (uncorrected energy) - 22.3180 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)