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-3.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3(PO4)2 |
Band Gap4.980 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 289.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 289.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 289.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 289.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 289.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 96.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 289.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 289.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 289.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 289.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 192.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 289.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 289.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 289.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 289.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 289.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 289.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 289.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 289.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 289.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 289.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 96.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 289.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 289.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 289.1 |
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) | 0.6488 | 0.036 | 3 |
Ca3(AsO4)2 (mp-530449) | 0.2572 | 0.000 | 3 |
Ca9Mn(PO4)7 (mp-851044) | 0.4311 | 0.000 | 4 |
Ca9In(PO4)7 (mp-555661) | 0.3837 | 0.000 | 4 |
KCa10(PO4)7 (mp-6813) | 0.3362 | 0.000 | 4 |
Sr9TmV7O28 (mp-565570) | 0.4112 | 0.000 | 4 |
Sr9YbV7O28 (mp-566140) | 0.3373 | 0.000 | 4 |
NaCa9Co(PO4)7 (mp-699583) | 0.3377 | 0.005 | 5 |
KCa9Co(PO4)7 (mp-699567) | 0.2864 | 0.008 | 5 |
KCa9Mg(PO4)7 (mp-9468) | 0.3139 | 0.000 | 5 |
KCa9Mn(PO4)7 (mp-566697) | 0.2932 | 0.000 | 5 |
NaCa9Mn(PO4)7 (mp-19709) | 0.3086 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv O P |
Final Energy/Atom-7.2391 eV |
Corrected Energy-698.0832 eV
-698.0832 eV = -658.7550 eV (uncorrected energy) - 39.3282 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)