Final Magnetic Moment1.006 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-2.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCl3 + NaCl + Cs2YbCl4 |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 169.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 119.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 169.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 239.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 119.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 119.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 169.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 119.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 239.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 169.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 119.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 119.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 169.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 119.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 169.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 119.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 239.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 169.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 169.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 169.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 169.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 169.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 169.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 119.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 119.6 |
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 |
---|---|---|---|
CsEuCl3 (mp-1068377) | 0.0574 | 0.007 | 3 |
LiUO3 (mp-545712) | 0.0553 | 0.208 | 3 |
Al(NF2)3 (mp-1079140) | 0.0001 | 1.832 | 3 |
BaBiO3 (mp-23438) | 0.0385 | 0.025 | 3 |
KCuF3 (mp-5566) | 0.0592 | 0.000 | 3 |
ReTc(PbO3)2 (mp-1079236) | 0.0011 | 0.151 | 4 |
La2TiNiO6 (mp-1079373) | 0.0038 | 0.168 | 4 |
La2ZrNiO6 (mp-1079926) | 0.0006 | 0.218 | 4 |
K2NaTlF6 (mp-13798) | 0.0011 | 0.000 | 4 |
Ba2UZnO6 (mp-1078725) | 0.0020 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.0665 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0665 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0665 | 0.366 | 2 |
Sr3Sb2 (mp-1013583) | 0.0665 | 0.381 | 2 |
Ni4N (mp-20839) | 0.0665 | 2.021 | 2 |
BaLaMgTaO6 (mp-40251) | 0.0114 | 0.080 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0184 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0367 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0000 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0268 | 0.247 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7295 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Na_pv Yb_2 Cl |
Final Energy/Atom-3.4107 eV |
Corrected Energy-37.7912 eV
Uncorrected energy = -34.1072 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -37.7912 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)