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-4.514 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. |
Density5.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.024 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 181.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 318.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 318.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 318.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 318.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 318.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 272.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 318.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 210.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 227.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 321.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 281.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 227.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 92.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 267.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 227.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 267.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 318.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 214.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 318.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 45.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 318.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 214.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 321.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 227.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 318.3 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 321.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 318.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 181.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 267.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 160.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 53.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 227.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrIn2Ir (mp-20497) | 0.6599 | 0.000 | 3 |
MgNi2P (mp-17942) | 0.6252 | 0.000 | 3 |
YbSiPt2 (mp-864645) | 0.6483 | 0.000 | 3 |
YSiPd2 (mp-28024) | 0.6700 | 0.000 | 3 |
SrMg2Pd (mp-1079853) | 0.6655 | 0.000 | 3 |
LiYb2InGe2 (mp-977355) | 0.7273 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.7335 | 0.000 | 4 |
Cu3As (mp-8066) | 0.2079 | 0.079 | 2 |
CeF3 (mp-510560) | 0.0698 | 0.000 | 2 |
NdF3 (mp-254) | 0.0819 | 0.067 | 2 |
PrF3 (mp-2651) | 0.0669 | 0.000 | 2 |
Mg3Au (mp-1557) | 0.1774 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition LaF3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La F |
Final Energy/Atom-6.8133 eV |
Corrected Energy-171.8353 eV
Uncorrected energy = -163.5193 eV
Composition-based energy adjustment (-0.462 eV/atom x 18.0 atoms) = -8.3160 eV
Corrected energy = -171.8353 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)