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-2.972 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.423 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMgSiO4 + Ca3Si(ClO2)2 + Ca2SiO4 |
Band Gap1.004 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 -1> | 106.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 198.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 108.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 107.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 1> | 249.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 120.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 171.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 171.5 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 216.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 120.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.5 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 124.8 |
SiC (mp-7631) | <1 1 0> | <1 -1 1> | 249.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 104.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 -1> | 174.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 -1> | 174.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 104.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 -1 0> | 108.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 215.0 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 171.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 120.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 120.1 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 171.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 104.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 107.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 171.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 171.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 104.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 120.1 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 124.8 |
SiC (mp-11714) | <1 1 0> | <0 1 -1> | 106.9 |
Si (mp-149) | <1 0 0> | <0 1 0> | 120.1 |
Si (mp-149) | <1 1 0> | <1 0 1> | 171.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 -1 1> | 249.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 171.5 |
GaTe (mp-542812) | <1 1 0> | <0 1 1> | 198.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 -1 1> | 249.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 120.1 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 171.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 -1 1> | 249.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 198.2 |
SiC (mp-8062) | <1 0 0> | <1 -1 1> | 249.9 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 240.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 240.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 215.0 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 104.6 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 120.1 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 171.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 -1> | 106.9 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Si Cl O |
Final Energy/Atom-6.6350 eV |
Corrected Energy-426.2885 eV
-426.2885 eV = -411.3694 eV (uncorrected energy) - 14.9190 eV (MP Anion 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)