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-1.805 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.375 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 157.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 210.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 315.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 157.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 210.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 223.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 223.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 182.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 148.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 257.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 91.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 273.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 273.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 148.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 257.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.6 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 91.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 52.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 210.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 223.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 223.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 182.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 273.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 210.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 223.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 223.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 182.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 297.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 210.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 297.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 263.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 128.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 210.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 157.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 263.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 91.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 273.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 263.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 257.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 223.1 |
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 |
---|---|---|---|
Cs3Bi2Br9 (mp-27544) | 0.1829 | 0.000 | 3 |
Cs3Bi2Br9 (mp-680674) | 0.2157 | 0.001 | 3 |
Cs3Sb2Br9 (mp-579560) | 0.1682 | 0.000 | 3 |
Cs3Sb2I9 (mp-541014) | 0.1816 | 0.005 | 3 |
Rb3Sb2Br9 (mp-28222) | 0.1738 | 0.011 | 3 |
Ba8Nb6CoO24 (mp-640790) | 0.6058 | 0.018 | 4 |
Sr4Re2NiO12 (mp-32309) | 0.4038 | 0.011 | 4 |
Ba6Lu2(WO6)3 (mp-19673) | 0.6007 | 0.000 | 4 |
SrTa2H2O7 (mp-990430) | 0.7451 | 0.086 | 4 |
K6Ba2CaU6O24 (mp-691065) | 0.4715 | 0.023 | 5 |
Ba4La2Ti3Nb2O18 (mp-684815) | 0.6686 | 0.042 | 5 |
Ba3LaIn(WO6)2 (mp-705477) | 0.5137 | 0.066 | 5 |
Ba2La2Zn(WO6)2 (mp-41236) | 0.5815 | 0.108 | 5 |
Ba2La2Mn(WO6)2 (mp-566048) | 0.6587 | 0.074 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.3420 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb Cl |
Final Energy/Atom-3.3923 eV |
Corrected Energy-53.0183 eV
Uncorrected energy = -47.4923 eV
Composition-based energy adjustment (-0.614 eV/atom x 9.0 atoms) = -5.5260 eV
Corrected energy = -53.0183 eV
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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)