Final Magnetic Moment0.009 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-2.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.122 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + RbSO2F + SOF2 + CF4 + LiF |
Band Gap5.878 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 141.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 108.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 108.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 141.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 217.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 217.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 108.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 270.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 141.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 141.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 90.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 141.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 180.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 270.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 108.8 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 141.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 217.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 270.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 90.0 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 217.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 217.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 108.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 217.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 90.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 180.1 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 108.8 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 108.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 270.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 270.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 217.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 90.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 270.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 108.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 141.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 270.1 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 141.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 270.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 217.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 141.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 270.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 270.1 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 108.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 180.1 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 108.8 |
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 |
---|---|---|---|
Sn(PO3)2 (mp-767141) | 0.6871 | 0.003 | 3 |
Ba3V4O13 (mp-505392) | 0.6754 | 0.000 | 3 |
Tl2Cr2O7 (mp-31704) | 0.5441 | 0.055 | 3 |
GaH19C8 (mp-605088) | 0.6482 | 0.092 | 3 |
Rb2Cr2O7 (mp-565540) | 0.5447 | 0.007 | 3 |
UP2(PbO5)2 (mp-22551) | 0.5772 | 0.000 | 4 |
K3Cr4PO16 (mp-683600) | 0.6251 | 0.016 | 4 |
BH5(NF2)2 (mp-706612) | 0.6580 | 0.102 | 4 |
CeP2(HO4)2 (mp-722790) | 0.4530 | 0.931 | 4 |
LaP2H2O9 (mp-696087) | 0.6081 | 0.870 | 4 |
H34C19 (mp-866659) | 0.7217 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7493 | 0.055 | 2 |
RbCS(OF)3 (mp-6858) | 0.7066 | 0.111 | 5 |
KErHSe2O9 (mp-722310) | 0.5898 | 0.088 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.7123 | 0.088 | 5 |
HgH10C3Br3N (mp-571511) | 0.7095 | 0.069 | 5 |
Cr3H24C8(NO5)2 (mp-744862) | 0.5240 | 0.347 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6985 | 0.053 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.6682 | 0.245 | 6 |
Mo2AsH18C6NO12 (mp-744843) | 0.7114 | 0.640 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Li_sv C S O F |
Final Energy/Atom-5.5419 eV |
Corrected Energy-645.9248 eV
Uncorrected energy = -598.5248 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-0.462 eV/atom x 36.0 atoms) = -16.6320 eV
Corrected energy = -645.9248 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)