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-3.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMg(SiO3)2 + CaSiO3 + CaAl2(SiO4)2 + Mg2SiO4 |
Band Gap4.344 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 178.0 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 178.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 241.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 241.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 310.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 172.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 310.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 276.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 241.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 172.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 276.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 345.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 241.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 241.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 241.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 310.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 241.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 172.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 310.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 174.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 276.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 241.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 310.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 310.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 172.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 276.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 172.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 310.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 241.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 345.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 276.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 241.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 276.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 345.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 310.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 345.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 138.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 310.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 310.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 276.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 310.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSiO3 (mp-699377) | 0.5526 | 0.082 | 3 |
MgSiO3 (mp-772412) | 0.6147 | 0.106 | 3 |
LaMoN3 (mp-989631) | 0.6045 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.5624 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.5930 | 0.000 | 3 |
CaAl2SiO6 (mp-1019586) | 0.3739 | 0.016 | 4 |
CaAl2SiO6 (mp-1019584) | 0.3807 | 0.016 | 4 |
CaAl2SiO6 (mp-1019568) | 0.3204 | 0.033 | 4 |
CaSi2NiO6 (mp-19220) | 0.3798 | 0.005 | 4 |
CaFe(SiO3)2 (mp-18890) | 0.3756 | 0.008 | 4 |
Na3MgAlSi7O18 (mp-686601) | 0.3887 | 0.053 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.4004 | 0.042 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.2551 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.3672 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.2948 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.2965 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.3156 | 0.158 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.3116 | 0.036 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.2554 | 0.033 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.2778 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Al Si O |
Final Energy/Atom-7.3806 eV |
Corrected Energy-780.1958 eV
-780.1958 eV = -738.0584 eV (uncorrected energy) - 42.1374 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)