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-1.268 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.359 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 |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 278.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 253.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 253.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.1 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 182.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 278.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 92.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 278.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 278.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 278.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 259.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 278.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 191.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 278.6 |
Mg (mp-153) | <1 1 1> | <1 1 -1> | 182.5 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 278.6 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 278.6 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 160.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 278.6 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 191.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 171.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 278.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 185.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 160.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 253.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 259.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 278.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 182.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 -1> | 182.5 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 -1> | 182.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 171.1 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 160.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 259.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 259.7 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 259.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 253.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 278.6 |
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 |
---|---|---|---|
KPSe6 (mp-18625) | 0.5532 | 0.000 | 3 |
KPSe3 (mp-571452) | 0.5360 | 0.002 | 3 |
Cs2Hg3I8 (mp-540574) | 0.5218 | 0.000 | 3 |
KPSe3 (mp-569702) | 0.5648 | 0.000 | 3 |
Rb4P2Se9 (mp-569862) | 0.5630 | 0.000 | 3 |
KSb(PSe3)2 (mp-7123) | 0.5851 | 0.000 | 4 |
NaSb(PS3)2 (mp-561303) | 0.4992 | 0.007 | 4 |
K2Cu(PS3)3 (mp-559644) | 0.6174 | 0.000 | 4 |
Cs2AgSbS4 (mp-510710) | 0.5835 | 0.000 | 4 |
KSb(PS3)2 (mp-556609) | 0.5688 | 0.000 | 4 |
Ga3Cl7 (mp-616204) | 0.6455 | 0.009 | 2 |
GaI2 (mp-570738) | 0.7095 | 0.000 | 2 |
FeCl3 (mp-676241) | 0.6566 | 0.046 | 2 |
P2S7 (mp-1006118) | 0.7190 | 0.000 | 2 |
K3GeH3S3O2 (mp-24340) | 0.6511 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sb O |
Final Energy/Atom-4.5831 eV |
Corrected Energy-149.4673 eV
-149.4673 eV = -146.6581 eV (uncorrected energy) - 2.8092 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)