Final Magnetic Moment1.174 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-1.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsHSO4 + CuO + H2O |
Band Gap0.827 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 1 0> | 201.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 257.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 268.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 168.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 84.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 176.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 107.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 128.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 176.0 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 257.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 268.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 134.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 253.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 253.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 268.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 253.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 -1> | 145.3 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 253.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 188.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 168.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 253.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 253.0 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 215.7 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 268.9 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 268.9 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 67.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 268.9 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 201.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 188.4 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 257.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 258.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 134.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 253.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | 188.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 253.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 253.0 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 268.9 |
Si (mp-149) | <1 1 1> | <0 1 0> | 268.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 258.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 268.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 253.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 201.7 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 268.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 253.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 268.9 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Cu_pv H S O |
Final Energy/Atom-5.1813 eV |
Corrected Energy-343.5577 eV
-343.5577 eV = -321.2397 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)