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-2.468 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.338 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 MauguinI213 [199] |
HallI 2b 2c 3 |
Point Group23 |
Crystal Systemcubic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 191.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 156.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 221.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 110.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 156.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 191.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 110.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 156.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 191.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 156.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 191.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 221.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 221.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 156.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 191.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 156.4 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 156.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 110.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 110.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 110.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 221.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 110.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 221.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 110.6 |
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 |
---|---|---|---|
KBeH3 (mp-974757) | 0.6386 | 0.009 | 3 |
BaCO3 (mp-34195) | 0.6400 | 0.049 | 3 |
KNO3 (mp-36903) | 0.6220 | 0.008 | 3 |
BaCO3 (mp-4559) | 0.5885 | 0.022 | 3 |
CsBeH3 (mp-24341) | 0.6285 | 0.000 | 3 |
Cs2Sr2(CO3)3 (mp-866617) | 0.2409 | 0.001 | 4 |
BaBiBS4 (mp-861618) | 0.7273 | 0.006 | 4 |
Rb2Sr2(CO3)3 (mp-984332) | 0.2731 | 0.003 | 4 |
Pb2CO3F2 (mp-555946) | 0.6598 | 0.003 | 4 |
Sr2H3NO6 (mp-1095649) | 0.6542 | 0.000 | 4 |
Ba2GdC2(O2F)3 (mp-8986) | 0.7155 | 0.000 | 5 |
Ba2YC2(O2F)3 (mp-8985) | 0.7379 | 0.000 | 5 |
C (mp-569304) | 0.7140 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ba_sv C O |
Final Energy/Atom-6.9318 eV |
Corrected Energy-234.4585 eV
-234.4585 eV = -221.8173 eV (uncorrected energy) - 12.6412 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)