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-2.823 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaVBiO5 + Ca2V2O7 + Ca3V2O8 + ZnO |
Band Gap3.453 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 155.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 155.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 155.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 196.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 155.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 -1> | 196.0 |
Cu (mp-30) | <1 0 0> | <1 0 -1> | 196.0 |
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 |
---|---|---|---|
Ca11Cr7O28 (mp-694886) | 0.5545 | 0.107 | 3 |
Y2Si2O7 (mp-556860) | 0.7092 | 0.036 | 3 |
Ca3(AsO4)2 (mp-530449) | 0.2715 | 0.000 | 3 |
Ca3(PO4)2 (mp-531132) | 0.3697 | 0.003 | 3 |
Ho2Si2O7 (mp-16809) | 0.7098 | 0.012 | 3 |
LiMn10(PO4)7 (mp-763735) | 0.3807 | 0.072 | 4 |
Ca9In(PO4)7 (mp-555661) | 0.3989 | 0.000 | 4 |
KCa10V7O28 (mp-565379) | 0.4007 | 0.000 | 4 |
Sr9TmV7O28 (mp-565570) | 0.3870 | 0.000 | 4 |
Sr9YbV7O28 (mp-566140) | 0.3372 | 0.000 | 4 |
NaCa9Co(PO4)7 (mp-699583) | 0.4176 | 0.006 | 5 |
KCa9Co(PO4)7 (mp-699567) | 0.3518 | 0.027 | 5 |
KCa9Mg(PO4)7 (mp-9468) | 0.3654 | 0.000 | 5 |
KCa9Mn(PO4)7 (mp-566697) | 0.3600 | 0.000 | 5 |
NaCa9Mn(PO4)7 (mp-19709) | 0.3982 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv Zn Bi O |
Final Energy/Atom-7.0870 eV |
Corrected Energy-700.7078 eV
-700.7078 eV = -637.8316 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 23.5480 eV (MP Advanced 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)