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-1.163 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSeO2 |
Band Gap3.310 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 1 0> | 48.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 243.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 243.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 281.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 283.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 146.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 292.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 341.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 292.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 237.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 341.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 332.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 204.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 332.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 142.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 292.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 136.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 68.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 283.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 341.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 243.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 146.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 162.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 283.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 332.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 237.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 146.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 243.0 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 272.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 341.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 244.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 237.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 146.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 146.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 68.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 136.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 189.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 162.0 |
C (mp-66) | <1 1 1> | <0 1 0> | 292.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
S3(NCl)2 (mp-27699) | 0.6080 | 0.156 | 3 |
PCF3 (mp-540785) | 0.6481 | 1.160 | 3 |
P4S3I2 (mp-608106) | 0.6218 | 0.018 | 3 |
P4S3I2 (mp-541352) | 0.6374 | 0.000 | 3 |
H4N2O3 (mp-625631) | 0.6115 | 0.821 | 3 |
LaHSe3O10 (mp-765350) | 0.6970 | 0.000 | 4 |
Ca2H2S2O7 (mp-696490) | 0.7374 | 0.072 | 4 |
SeO2 (mp-726) | 0.5053 | 0.000 | 2 |
Br2O3 (mp-28933) | 0.5503 | 0.000 | 2 |
SeO2 (mp-559545) | 0.6151 | 0.013 | 2 |
LiS4 (mp-995393) | 0.7380 | 0.000 | 2 |
SeO2 (mp-560882) | 0.5822 | 0.010 | 2 |
HgH2C6(NCl2)2 (mp-736545) | 0.6952 | 0.989 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se O |
Final Energy/Atom-5.1585 eV |
Corrected Energy-135.0411 eV
-135.0411 eV = -123.8045 eV (uncorrected energy) - 11.2366 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)