Final Magnetic Moment1.972 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-1.664 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.578 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 195.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 244.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 163.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 244.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 195.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 163.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 244.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 244.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 244.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 163.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 244.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 244.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 244.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 244.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 244.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 163.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 163.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 244.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 244.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 81.5 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 244.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 244.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 195.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 81.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 163.1 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 244.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 163.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 244.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 244.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 177.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 244.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 244.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 163.1 |
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 |
---|---|---|---|
P(HO)3 (mp-625231) | 0.6693 | 0.139 | 3 |
BaSe2O5 (mp-28536) | 0.6600 | 0.000 | 3 |
BiPO4 (mp-23332) | 0.6340 | 0.958 | 3 |
PbSe2O5 (mp-662535) | 0.6470 | 0.000 | 3 |
H4N2O3 (mp-625631) | 0.6603 | 0.821 | 3 |
SrH2(SeO3)2 (mp-753175) | 0.7115 | 0.009 | 4 |
KH(IO3)2 (mp-706273) | 0.6501 | 0.000 | 4 |
KHSeO3 (mp-24433) | 0.6204 | 0.015 | 4 |
SrH2Br2O7 (mp-24479) | 0.6676 | 0.013 | 4 |
Ca2H2S2O7 (mp-696490) | 0.6713 | 0.072 | 4 |
SeO2 (mp-726) | 0.7466 | 0.000 | 2 |
SeO2 (mp-638005) | 0.6970 | 0.002 | 2 |
Br2O3 (mp-28933) | 0.5258 | 0.000 | 2 |
K2S5 (mp-672372) | 0.6777 | 0.061 | 2 |
CuH8CN5Cl3 (mp-707852) | 0.6110 | 0.569 | 5 |
HgH2C6(NCl2)2 (mp-736545) | 0.7467 | 0.989 | 5 |
K6Sb2H18S8O9 (mp-695307) | 0.7256 | 0.388 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La H Se O |
Final Energy/Atom-5.7388 eV |
Corrected Energy-744.8450 eV
-744.8450 eV = -688.6618 eV (uncorrected energy) - 56.1832 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)