Final Magnetic Moment0.995 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 77.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 240.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 213.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 293.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 213.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 186.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 311.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 293.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 347.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 347.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 320.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 293.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 26.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 311.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 133.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 126.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 155.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 320.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 347.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 320.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 347.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 347.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 219.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 186.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 186.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 186.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 53.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 213.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 347.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 133.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 126.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 126.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 53.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaCuO3 (mp-3474) | 0.0511 | 0.000 | 3 |
LaNiO3 (mp-908376) | 0.0573 | 0.000 | 3 |
PrNiO3 (mp-19170) | 0.0959 | 0.004 | 3 |
BaCeO3 (mp-4900) | 0.1389 | 0.003 | 3 |
LaCoO3 (mp-19051) | 0.1341 | 0.003 | 3 |
La2ZnFeO6 (mvc-13418) | 0.2224 | 0.014 | 4 |
CaLa3Mn4O12 (mp-694892) | 0.1412 | 0.160 | 4 |
La2MgMnO6 (mvc-10946) | 0.2219 | 0.033 | 4 |
Sr2CrOsO6 (mp-1078354) | 0.2104 | 0.000 | 4 |
In2Ag (mp-760385) | 0.7235 | 0.096 | 2 |
Hf2Ge (mp-1072256) | 0.7227 | 0.622 | 2 |
Sr3La7Ti2Mn8O30 (mp-694976) | 0.3325 | 0.129 | 5 |
CaLa9Ti5Cr5O30 (mp-694926) | 0.2619 | 0.063 | 5 |
Ca2La8Ti5Cr5O30 (mp-743953) | 0.2341 | 0.045 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.2258 | 0.015 | 5 |
NaLa2Ti2MnO9 (mp-690559) | 0.3202 | 0.256 | 5 |
Explore more synthesis descriptions for materials of composition LaNiO3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: La Ni_pv O |
Final Energy/Atom-6.6633 eV |
Corrected Energy-75.1747 eV
-75.1747 eV = -66.6329 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 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)