Final Magnetic Moment0.001 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-3.074 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density1.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbAlSi3O8 + NaAlSiO4 |
Band Gap2.502 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 149.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 155.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 155.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 149.9 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 155.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 155.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 155.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 149.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 155.7 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 155.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 149.9 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 155.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 155.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 149.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 149.9 |
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 |
---|---|---|---|
LiSi3BiO8 (mp-766179) | 0.7372 | 0.079 | 4 |
Li2Fe(Si2O5)3 (mp-761452) | 0.7257 | 0.165 | 4 |
Na7Al10Si14(AgO16)3 (mp-690987) | 0.5504 | 0.111 | 5 |
Na8Al11Si13(AgO16)3 (mp-677572) | 0.5742 | 0.118 | 5 |
NaCaAl3(SiO4)3 (mp-677223) | 0.6466 | 0.097 | 5 |
Rb9Na2Al11Si13O48 (mp-720212) | 0.6164 | 0.114 | 5 |
K2Na5Al7Si5O24 (mp-697305) | 0.5983 | 0.119 | 5 |
Rb8BaNaAl11Si13O48 (mp-695608) | 0.5679 | 0.144 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv Al Si O |
Final Energy/Atom-7.0455 eV |
Corrected Energy-618.4895 eV
-618.4895 eV = -584.7796 eV (uncorrected energy) - 33.7099 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)