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-3.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiO3 + La2TiO5 + MgO |
Band Gap1.917 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 366.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 244.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 171.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 275.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 91.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 244.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 336.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 171.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 173.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 171.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 336.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 336.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 213.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 305.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 305.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 275.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 152.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 366.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 366.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 152.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 275.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 275.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 244.5 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 275.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 176.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 91.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 213.9 |
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 |
---|---|---|---|
Ca3Ni2O7 (mvc-3715) | 0.3450 | 0.081 | 3 |
La16Mn15O48 (mp-863933) | 0.3427 | 0.175 | 3 |
Ca3Mn2O7 (mp-19610) | 0.3516 | 0.206 | 3 |
Ca3Mn2O7 (mvc-11576) | 0.3670 | 0.017 | 3 |
CaNdMn2O6 (mp-744199) | 0.3959 | 0.004 | 4 |
LiLa3Ti2O9 (mp-766995) | 0.3128 | 0.027 | 4 |
NaSr4(SbO4)3 (mp-17433) | 0.3682 | 0.022 | 4 |
LiLa4Ti3O12 (mp-756861) | 0.2882 | 0.031 | 4 |
Sr3CaRu2O9 (mp-557111) | 0.3441 | 0.000 | 4 |
Na7Ca3Ta7Ti3O30 (mp-695426) | 0.2496 | 0.011 | 5 |
Ca14La6Mg3Ti17O60 (mp-695227) | 0.1487 | 0.011 | 5 |
Ca9LaTi8Mn2O30 (mp-694916) | 0.2796 | 0.031 | 5 |
Na3Ca7Ta3Ti7O30 (mp-694044) | 0.2822 | 0.010 | 5 |
Ca2La2MgTi3O12 (mp-676461) | 0.2098 | 0.032 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv La Mg_pv Ti_pv O |
Final Energy/Atom-8.1145 eV |
Corrected Energy-682.8730 eV
-682.8730 eV = -649.1630 eV (uncorrected energy) - 33.7099 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)