Final Magnetic Moment27.008 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-2.373 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.205 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMn6SiO12 + CaSiO3 + Ca2Mn3O8 + Ca2SiO4 + H2O |
Band Gap1.116 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 1> | 196.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 124.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 196.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 196.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 249.0 |
Ag (mp-124) | <1 1 0> | <1 -1 1> | 193.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 233.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 196.1 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 249.8 |
TeO2 (mp-2125) | <0 0 1> | <1 -1 1> | 193.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 124.9 |
PbS (mp-21276) | <1 0 0> | <1 -1 -1> | 144.2 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 -1> | 144.2 |
MgO (mp-1265) | <1 0 0> | <1 -1 -1> | 144.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 124.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 -1 -1> | 144.2 |
Au (mp-81) | <1 1 0> | <0 1 1> | 196.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 124.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 -1 -1> | 144.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 116.7 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 124.5 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 196.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 140.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 140.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 140.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 -1 1> | 193.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 -1 0> | 124.6 |
TiO2 (mp-390) | <0 0 1> | <1 -1 -1> | 144.2 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 124.5 |
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 |
---|---|---|---|
Na2Al2Si3(HO3)4 (mp-677670) | 0.6257 | 0.739 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Si H O |
Final Energy/Atom-6.5321 eV |
Corrected Energy-635.0439 eV
-635.0439 eV = -587.8872 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4468 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)