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-4.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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 ToLaF3 |
Band Gap6.022 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.000 | 53.5 |
LaF3 (mp-905) | <1 1 1> | <1 1 1> | 0.000 | 103.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 0.000 | 70.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 45.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.002 | 181.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.002 | 181.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 136.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.003 | 318.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.003 | 318.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.009 | 45.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.014 | 136.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.015 | 227.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.022 | 278.2 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.025 | 210.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.037 | 278.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.045 | 318.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.047 | 210.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.052 | 92.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.056 | 181.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.068 | 45.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.096 | 318.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.101 | 181.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.101 | 318.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.103 | 181.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.113 | 272.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.116 | 214.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.117 | 318.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.124 | 318.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.136 | 318.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.137 | 321.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.160 | 214.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.168 | 280.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.172 | 214.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.176 | 214.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.185 | 214.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.197 | 267.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.198 | 210.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.217 | 227.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.227 | 160.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.227 | 214.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.231 | 227.3 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.232 | 321.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.242 | 160.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.243 | 227.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.273 | 227.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.285 | 181.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.285 | 90.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.294 | 318.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.297 | 227.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.307 | 210.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 80 | 59 | 0 | 0 | 0 |
80 | 155 | 59 | 0 | 0 | 0 |
59 | 59 | 203 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -4.3 | -1.4 | 0 | 0 | 0 |
-4.3 | 9.2 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 34.6 | 0 | 0 |
0 | 0 | 0 | 0 | 34.6 | 0 |
0 | 0 | 0 | 0 | 0 | 26.9 |
Shear Modulus GV40 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.33 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.24066 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.24067 | 0.00000 | 0.00000 |
-0.33240 | -0.33240 | -0.31534 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.56606 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.90 | -0.00 | 0.00 |
-0.00 | 2.90 | 0.00 |
0.00 | 0.00 | 2.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.57 | -0.00 | 0.00 |
-0.00 | 19.57 | -0.00 |
0.00 | -0.00 | 16.56 |
Polycrystalline dielectric constant
εpoly∞
2.90
|
Polycrystalline dielectric constant
εpoly
18.57
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce2(SbPd3)3 (mp-18287) | 0.6381 | 0.002 | 3 |
LaInNi2 (mp-21207) | 0.6751 | 0.000 | 3 |
HoInCo2 (mp-1079173) | 0.6807 | 0.031 | 3 |
NdInNi2 (mp-1079595) | 0.6814 | 0.000 | 3 |
PrInNi2 (mp-1080775) | 0.6792 | 0.000 | 3 |
UF3 (mp-18299) | 0.1300 | 0.000 | 2 |
NdF3 (mp-18511) | 0.0747 | 0.000 | 2 |
Mg3Pd (mp-18712) | 0.2159 | 0.000 | 2 |
Mg3Ir (mp-568419) | 0.2167 | 0.000 | 2 |
Mg3Rh (mp-542429) | 0.2064 | 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-6.8124 eV |
Corrected Energy-163.4982 eV
-163.4982 eV = -163.4982 eV (uncorrected energy)
|
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)