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-3.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ti5O12 + La2Ti2O7 + Li2TiO3 |
Band Gap1.777 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 0 1> | 151.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 79.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 237.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 333.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 272.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 242.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 151.5 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 267.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 272.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 158.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 272.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 237.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 266.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 333.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 151.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 158.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 133.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 333.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 316.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 317.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 363.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 151.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 151.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 272.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 333.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 96.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 242.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 242.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 151.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 272.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 272.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 316.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 79.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 151.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.7 |
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 |
---|---|---|---|
Pr7Mn8O24 (mp-699531) | 0.5963 | 0.025 | 3 |
ZnWO3 (mvc-5731) | 0.5835 | 0.443 | 3 |
HfPbO3 (mp-669414) | 0.5811 | 0.013 | 3 |
ZrPbO3 (mp-647557) | 0.5751 | 0.030 | 3 |
Na2W2O7 (mp-25179) | 0.6047 | 0.000 | 3 |
Ca2CuWO6 (mvc-5779) | 0.5940 | 0.180 | 4 |
TaZn2WO6 (mvc-5811) | 0.5720 | 0.474 | 4 |
LiLa5Ti8O24 (mp-767070) | 0.5968 | 0.039 | 4 |
La3Ti3CrO12 (mp-769844) | 0.5605 | 0.046 | 4 |
SrTa2Bi2O9 (mp-23089) | 0.5803 | 0.000 | 4 |
V6O13 (mp-715617) | 0.7093 | 0.040 | 2 |
V6O13 (mp-714921) | 0.7076 | 0.064 | 2 |
V6O13 (mp-19457) | 0.7264 | 0.028 | 2 |
V6O13 (mp-870306) | 0.7109 | 0.051 | 2 |
V6O13 (mp-715560) | 0.7181 | 0.028 | 2 |
CaLa2Ti2Mn2O12 (mvc-14929) | 0.5478 | 0.132 | 5 |
SrLaTa2(NO)3 (mp-694929) | 0.5106 | 0.019 | 5 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.5349 | 0.053 | 5 |
NaLiLa2Ti4O12 (mp-677430) | 0.3564 | 0.031 | 5 |
Na11La7Th2Ti20O60 (mp-686371) | 0.4461 | 0.017 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Li_sv La Ti_pv O |
Final Energy/Atom-8.2238 eV |
Corrected Energy-259.3555 eV
-259.3555 eV = -246.7143 eV (uncorrected energy) - 12.6412 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)