Final Magnetic Moment5.715 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-9.717 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. |
Density7.14 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 MauguinP3c1 [165] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 327.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 303.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 161.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 227.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 227.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 151.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 161.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 227.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 161.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 272.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 299.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 161.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 80.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 299.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 227.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 227.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 161.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 75.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 75.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 109.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 354.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 354.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 327.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 327.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 190.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 190.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 161.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 227.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 54.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 327.1 |
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 |
---|---|---|---|
LaTcN3 (mp-989593) | 0.2590 | 0.034 | 3 |
LaWN3 (mp-989455) | 0.2416 | 0.034 | 3 |
NdAlO3 (mp-5899) | 0.2476 | 0.000 | 3 |
PrAlO3 (mp-3466) | 0.2509 | 0.000 | 3 |
LiCaH3 (mp-1079935) | 0.2503 | 0.021 | 3 |
Sr3La5Mn8O24 (mp-691121) | 0.2295 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.1930 | 0.141 | 4 |
LiLa2FeO6 (mp-1078209) | 0.3091 | 0.000 | 4 |
Sr2CrOsO6 (mp-1078354) | 0.2374 | 0.000 | 4 |
BaLa3Mn4O12 (mp-743768) | 0.3168 | 0.147 | 4 |
Sr3La9Mn10(CuO18)2 (mp-698797) | 0.2333 | 0.167 | 5 |
SrLaTiMnO6 (mp-691117) | 0.2117 | 0.191 | 5 |
Sr3La7Ti2Mn8O30 (mp-694976) | 0.2051 | 0.129 | 5 |
La4TiMn5(PbO9)2 (mp-706223) | 0.2106 | 5.943 | 5 |
Sr3La7Mn8(FeO15)2 (mp-705096) | 0.1848 | 0.135 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: La Mn_pv Pb_d O |
Final Energy/Atom-7.5346 eV |
Corrected Energy-248.4132 eV
Uncorrected energy = -226.0392 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Composition-based energy adjustment (-1.668 eV/atom x 6.0 atoms) = -10.0080 eV
Corrected energy = -248.4132 eV
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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)