Final Magnetic Moment0.001 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-0.795 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density7.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaTcN3 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 229.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 306.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 243.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 81.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 301.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 191.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 162.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 229.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 229.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 243.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 162.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 355.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 328.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 109.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 328.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 301.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 265.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 229.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 328.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 162.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 162.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 81.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 76.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 76.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 109.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 229.6 |
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 |
---|---|---|---|
LaOsN3 (mp-989588) | 0.0729 | 0.037 | 3 |
LaWN3 (mp-989455) | 0.1029 | 0.034 | 3 |
NdAlO3 (mp-5899) | 0.1510 | 0.000 | 3 |
PrAlO3 (mp-3466) | 0.0258 | 0.000 | 3 |
CeAlO3 (mp-3408) | 0.0847 | 0.007 | 3 |
Sr3La5Mn8O24 (mp-691121) | 0.2447 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.2523 | 0.141 | 4 |
La2Mn3PbO9 (mp-690564) | 0.2590 | 0.000 | 4 |
LiLa2FeO6 (mp-1078209) | 0.3052 | 0.000 | 4 |
Sr2CrOsO6 (mp-1078354) | 0.1724 | 0.000 | 4 |
Sr3La9Mn10(CuO18)2 (mp-698797) | 0.3421 | 0.167 | 5 |
SrLaTiMnO6 (mp-691117) | 0.2260 | 0.191 | 5 |
Sr3La7Ti2Mn8O30 (mp-694976) | 0.3078 | 0.129 | 5 |
La4TiMn5(PbO9)2 (mp-706223) | 0.3070 | 5.943 | 5 |
Sr3La7Mn8(FeO15)2 (mp-705096) | 0.2868 | 0.135 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Tc_pv N |
Final Energy/Atom-8.6256 eV |
Corrected Energy-88.4223 eV
Uncorrected energy = -86.2563 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -88.4223 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)