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-2.202 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.836 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 199.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 268.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 179.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 199.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 268.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 89.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 99.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 182.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 299.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 268.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 182.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 268.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 299.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 299.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 268.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 268.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 268.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 299.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 182.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 299.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 268.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 299.2 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 199.4 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 268.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 268.9 |
Au (mp-81) | <1 1 1> | <0 1 0> | 299.2 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 199.4 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 182.5 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 299.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 179.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 268.9 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 179.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 199.4 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 199.4 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 299.2 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 299.2 |
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 |
---|---|---|---|
H3ClO5 (mp-625148) | 0.6189 | 0.044 | 3 |
P2H8O9 (mp-27141) | 0.6710 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.7224 | 0.004 | 3 |
PH3O4 (mp-626450) | 0.6828 | 0.014 | 3 |
PH3O4 (mp-626449) | 0.7058 | 0.011 | 3 |
CaB3H5O8 (mp-705495) | 0.5819 | 0.014 | 4 |
CaB3H3O7 (mp-722262) | 0.4625 | 0.000 | 4 |
ErH3(SO4)3 (mp-765463) | 0.4813 | 0.012 | 4 |
YH5S3O13 (mp-757207) | 0.5940 | 0.012 | 4 |
CaP2(HO2)4 (mp-24361) | 0.5553 | 0.006 | 4 |
NaCaB5H8O13 (mp-705528) | 0.5881 | 0.010 | 5 |
K2BeH4(SeO5)2 (mp-542813) | 0.5272 | 0.000 | 5 |
Rb2BeH4(SO5)2 (mp-542884) | 0.5739 | 0.000 | 5 |
LiMn2P4H11O18 (mp-780890) | 0.5979 | 0.043 | 5 |
NaPH4SO8 (mp-757203) | 0.4585 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv H S O |
Final Energy/Atom-6.0018 eV |
Corrected Energy-679.7482 eV
-679.7482 eV = -624.1863 eV (uncorrected energy) - 55.5619 eV (MP Anion Correction)
|
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)