Final Magnetic Moment0.024 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-2.883 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.624 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 223.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 165.2 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 171.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 165.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 151.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 150.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 171.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 297.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 297.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 150.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 165.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 74.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 74.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 165.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 148.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 148.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 297.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 74.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 223.3 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 165.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 223.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 297.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 165.2 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 150.0 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 148.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 297.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 223.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 148.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 297.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 297.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 74.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 165.2 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 165.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 297.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 148.9 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 297.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 297.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 223.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 165.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 148.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 74.4 |
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 |
---|---|---|---|
KB3O5 (mp-559636) | 0.6786 | 0.001 | 3 |
NaB3O5 (mp-556226) | 0.6107 | 0.000 | 3 |
K2Na(B3O5)3 (mp-558293) | 0.6198 | 0.000 | 4 |
K2NaZn(BO2)5 (mp-1019787) | 0.6901 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Na_pv Sr_sv B O |
Final Energy/Atom-7.6696 eV |
Corrected Energy-855.1193 eV
-855.1193 eV = -812.9819 eV (uncorrected energy) - 42.1374 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)