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-1.817 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.644 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 157.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 143.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 327.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 157.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 261.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 327.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 261.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 327.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 327.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 131.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 327.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 131.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 65.5 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 143.6 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 157.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 327.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 261.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 327.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 261.9 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 327.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 327.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 196.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 327.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 327.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 131.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 327.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 327.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 327.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 196.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 327.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 261.9 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 157.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 327.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 157.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 327.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 327.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 327.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 261.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 327.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 131.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 327.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 261.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 261.9 |
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 |
---|---|---|---|
K2SeO4 (mp-5226) | 0.3670 | 0.000 | 3 |
Ba3FeS5 (mp-630328) | 0.4389 | 0.131 | 3 |
Rb3ZnBr5 (mp-505001) | 0.4550 | 0.002 | 3 |
Ba3FeO5 (mp-505787) | 0.4432 | 0.177 | 3 |
Sr2SiO4 (mp-18510) | 0.4274 | 0.000 | 3 |
KSrVO4 (mp-628859) | 0.3765 | 0.000 | 4 |
SrCaSiO4 (mp-554006) | 0.4316 | 0.019 | 4 |
Na2Th(PO4)2 (mp-582483) | 0.4378 | 0.000 | 4 |
NaCaPO4 (mp-14401) | 0.4025 | 0.000 | 4 |
NaLaSiO4 (mp-1020648) | 0.4540 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6733 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.5892 | 0.011 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.5124 | 0.000 | 5 |
KSnSO4F (mp-557399) | 0.6111 | 0.000 | 5 |
K2Sb2S(O2F3)2 (mp-557470) | 0.5886 | 0.000 | 5 |
RbHoHS2O9 (mp-761809) | 0.6396 | 0.080 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5409 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Se O |
Final Energy/Atom-5.0602 eV |
Corrected Energy-458.7670 eV
-458.7670 eV = -425.0571 eV (uncorrected energy) - 33.7099 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)