Final Magnetic Moment0.001 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-2.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.914 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 282.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 164.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 164.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 282.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 164.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 179.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 282.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 177.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 179.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 282.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 266.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 266.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 266.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 282.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 282.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 188.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 179.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 258.6 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 282.3 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 282.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 266.0 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 266.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 282.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 266.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 266.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 282.3 |
C (mp-66) | <1 1 1> | <1 1 0> | 200.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 200.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 282.3 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 164.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 266.0 |
TiO2 (mp-390) | <1 1 0> | <0 1 1> | 258.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 179.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 164.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 258.6 |
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 |
---|---|---|---|
Rb2Ge(S2O7)3 (mp-1021330) | 0.5593 | 0.000 | 4 |
Sr2Ge(S2O7)4 (mp-1020704) | 0.1804 | 0.000 | 4 |
Cs2GeP4O13 (mp-560216) | 0.5594 | 0.000 | 4 |
Rb2Si(S2O7)3 (mp-1020711) | 0.6067 | 0.000 | 4 |
K2Ge(S2O7)3 (mp-1019775) | 0.4002 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si S O |
Final Energy/Atom-6.2348 eV |
Corrected Energy-536.2597 eV
-536.2597 eV = -486.3161 eV (uncorrected energy) - 49.9436 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)