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-3.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgAl2O4 + CaTiSiO5 + CaMgSiO4 + MgTi2O5 |
Band Gap2.325 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 198.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 281.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 283.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 198.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 236.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 198.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 236.8 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 283.5 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 204.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 281.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 236.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 281.5 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 283.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 281.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 236.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 282.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 129.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 281.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 283.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 244.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 157.8 |
TePb (mp-19717) | <1 1 1> | <0 1 -1> | 283.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 281.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 282.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 244.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 157.8 |
MgO (mp-1265) | <1 1 0> | <1 -1 0> | 102.1 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 157.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 281.5 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 236.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 281.5 |
C (mp-66) | <1 0 0> | <1 1 -1> | 153.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 281.5 |
InP (mp-20351) | <1 1 0> | <1 -1 0> | 102.1 |
PbS (mp-21276) | <1 1 0> | <1 -1 0> | 102.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 281.5 |
PbSe (mp-2201) | <1 1 1> | <0 1 -1> | 283.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 -1 1> | 218.4 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 281.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 281.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 244.6 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 281.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 163.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 282.3 |
WS2 (mp-224) | <1 1 1> | <1 0 -1> | 236.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 81.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 281.5 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 236.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 163.1 |
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 |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.6397 | 0.112 | 3 |
Ca(CuO2)2 (mvc-5770) | 0.6160 | 0.261 | 3 |
MgSiO3 (mp-5834) | 0.6282 | 0.026 | 3 |
MgSiO3 (mp-1020118) | 0.6415 | 0.036 | 3 |
MgSiO3 (mp-1020124) | 0.6282 | 0.028 | 3 |
Li4Cu5(P3O11)2 (mp-761187) | 0.5392 | 0.065 | 4 |
Li2Mn4Si4O13 (mp-861609) | 0.4786 | 0.011 | 4 |
CaMg3Si3O10 (mp-541026) | 0.3546 | 0.076 | 4 |
NaFe3Si3O10 (mp-566066) | 0.3631 | 0.277 | 4 |
Li2Si4Ni4O13 (mp-761723) | 0.4610 | 0.038 | 4 |
Li3CoSiBO7 (mp-771492) | 0.6798 | 0.083 | 5 |
Li4CrP2(O4F)2 (mp-763239) | 0.6774 | 0.102 | 5 |
Li3CrSiBO7 (mp-773206) | 0.7007 | 0.083 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.6553 | 0.145 | 5 |
Na2TiFe5(Si3O10)2 (mp-566861) | 0.4326 | 0.282 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.7299 | 0.002 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.7180 | 0.006 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.6940 | 0.000 | 6 |
Ca5TaTi3Al(SiO5)5 (mp-720394) | 0.7426 | 0.000 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.7308 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7162 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Ti_pv Al Si O |
Final Energy/Atom-7.4069 eV |
Corrected Energy-531.7617 eV
-531.7617 eV = -503.6701 eV (uncorrected energy) - 28.0916 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)