Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKCoPO4 + Co3(PO4)2 + KCa10(PO4)7 |
Band Gap0.000 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 287.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 287.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 287.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 287.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 287.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 95.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 287.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 191.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 287.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 287.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 287.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 287.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 287.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 287.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 287.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 95.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 287.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 287.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca11Cr7O28 (mp-694886) | 0.6199 | 0.107 | 3 |
Ca3(AsO4)2 (mp-530449) | 0.3869 | 0.000 | 3 |
Ca3(PO4)2 (mp-531132) | 0.2864 | 0.003 | 3 |
Ca9Mn(PO4)7 (mp-851044) | 0.3327 | 0.019 | 4 |
LiMn10(PO4)7 (mp-763735) | 0.3217 | 0.072 | 4 |
Ca9In(PO4)7 (mp-555661) | 0.3427 | 0.000 | 4 |
KCa10(PO4)7 (mp-6813) | 0.2695 | 0.000 | 4 |
Sr9YbV7O28 (mp-566140) | 0.3480 | 0.000 | 4 |
NaCa9Co(PO4)7 (mp-699583) | 0.1922 | 0.006 | 5 |
NaCa9Mg(PO4)7 (mp-9467) | 0.2575 | 0.000 | 5 |
KCa9Mg(PO4)7 (mp-9468) | 0.0812 | 0.000 | 5 |
KCa9Mn(PO4)7 (mp-566697) | 0.1296 | 0.000 | 5 |
NaCa9Mn(PO4)7 (mp-19709) | 0.1937 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: K_sv Ca_sv Co P O |
Final Energy/Atom-7.1094 eV |
Corrected Energy-697.1446 eV
-697.1446 eV = -654.0683 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
|
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)