Final Magnetic Moment10.003 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-2.261 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + Ca(NiO2)2 + CaO |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 296.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 244.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 244.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 244.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 290.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 98.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 167.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 244.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 290.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.3 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 290.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 278.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 167.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 296.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 237.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 193.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 167.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 59.3 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 290.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 162.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 222.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 334.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 222.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 290.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 167.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 177.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 278.6 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 278.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 111.4 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 278.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 177.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 244.1 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 296.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 118.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 162.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 237.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 290.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 104.3 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 278.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 296.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCe2O4 (mp-770812) | 0.6281 | 0.070 | 3 |
Sr15Pd5O24 (mp-760103) | 0.6242 | 0.019 | 3 |
TlCdI3 (mp-27252) | 0.6178 | 0.017 | 3 |
SrZrSe3 (mp-541570) | 0.6088 | 0.027 | 3 |
Sr4Cr3O9 (mp-566516) | 0.6060 | 0.158 | 3 |
Ca2CoRhO6 (mvc-13129) | 0.3789 | 0.209 | 4 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.3170 | 0.013 | 4 |
Ca2MnNiO6 (mvc-10906) | 0.4512 | 0.186 | 4 |
Ca2FeRhO6 (mvc-14247) | 0.3736 | 0.299 | 4 |
NaSr3BiO6 (mp-555812) | 0.5942 | 0.000 | 4 |
Yb2Se3 (mp-7208) | 0.7353 | 0.307 | 2 |
Yb3Se4 (mp-542601) | 0.7069 | 0.219 | 2 |
Ca5Gd3Ti5Mn3O24 (mp-744410) | 0.6859 | 0.013 | 5 |
Na3HoTi2Nb2O12 (mp-676988) | 0.6937 | 0.009 | 5 |
LiCaPrTeO6 (mp-40186) | 0.6940 | 0.024 | 5 |
CaNdTiMnO6 (mp-41742) | 0.6540 | 0.175 | 5 |
CaNdTiMnO6 (mp-705449) | 0.6744 | 0.175 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Ni_pv O |
Final Energy/Atom-6.2217 eV |
Corrected Energy-146.7723 eV
-146.7723 eV = -130.6552 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.6897 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)