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-2.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgBHO3 + KB5O8 + KB5(H2O3)4 + B(HO)3 |
Band Gap5.277 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 126.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 159.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 252.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 185.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 252.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 252.1 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 126.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 252.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 126.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 126.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 252.1 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 252.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 252.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 126.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 252.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 252.1 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 159.3 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 159.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 159.3 |
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 |
---|---|---|---|
InH11S2O13 (mp-774456) | 0.7348 | 0.023 | 4 |
NiB6(H8O9)2 (mp-743612) | 0.5367 | 0.032 | 4 |
MgB3H15O13 (mp-706339) | 0.7247 | 0.015 | 4 |
MgB4(H9O8)2 (mp-540731) | 0.6896 | 0.009 | 4 |
V2Co(HO2)4 (mp-761811) | 0.7074 | 0.061 | 4 |
Rb2CoB12(H2O3)10 (mp-775575) | 0.4140 | 0.022 | 5 |
ZnP4H16(NO8)2 (mp-24267) | 0.6740 | 0.002 | 5 |
CoB12H28(NO15)2 (mp-735475) | 0.6206 | 0.019 | 5 |
K2MgB12(H2O3)10 (mp-541566) | 0.6248 | 0.007 | 5 |
CoP4H16(NO8)2 (mp-25495) | 0.6502 | 0.000 | 5 |
K2FePH5(CO5)2 (mp-604118) | 0.7135 | 0.126 | 6 |
MgP2H20C4(N2O3)4 (mp-504807) | 0.7142 | 0.025 | 6 |
CaP2H20C4(N2O3)4 (mp-540920) | 0.6968 | 0.023 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.7321 | 0.065 | 6 |
NiH24C2S2(N3O7)2 (mp-744811) | 0.6954 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Mg_pv B H O |
Final Energy/Atom-6.5028 eV |
Corrected Energy-874.4934 eV
-874.4934 eV = -832.3560 eV (uncorrected energy) - 42.1374 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)