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-2.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2B4O7 + Rb5B19O31 |
Band Gap5.634 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 268.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 180.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 250.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 268.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 135.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 268.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 135.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 214.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 250.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 135.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 250.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 250.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 250.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 83.5 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 246.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 166.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 268.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 250.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 250.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 268.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 214.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 268.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 268.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 166.9 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 135.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 250.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 178.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 135.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 246.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 214.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 214.9 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 1> | 254.2 |
Au (mp-81) | <1 1 0> | <0 1 0> | 271.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 268.2 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 166.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 89.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 271.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 89.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 271.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 250.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 250.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 178.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 268.2 |
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 |
---|---|---|---|
CoB4O7 (mp-31520) | 0.5539 | 0.048 | 3 |
ZnB4O7 (mp-12233) | 0.5752 | 0.000 | 3 |
CdB4O7 (mp-13603) | 0.5916 | 0.000 | 3 |
MnB4O7 (mp-19539) | 0.5654 | 0.000 | 3 |
CsB5O8 (mp-1019710) | 0.4878 | 0.017 | 3 |
Li2Mn2(SiO3)3 (mp-849428) | 0.6210 | 0.077 | 4 |
Li2Fe2(SiO3)3 (mp-762535) | 0.6077 | 0.516 | 4 |
Li2Al(BO2)5 (mp-557177) | 0.6207 | 0.000 | 4 |
NaLiB4O7 (mp-553926) | 0.5881 | 0.000 | 4 |
SrBe2(BO3)2 (mp-558981) | 0.5110 | 0.008 | 4 |
CeSe2 (mp-1080359) | 0.5412 | 0.507 | 2 |
Na2LiB5(PO7)2 (mp-1020146) | 0.7385 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv B O |
Final Energy/Atom-7.4838 eV |
Corrected Energy-283.1578 eV
Uncorrected energy = -269.4178 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -283.1578 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)