material

LaF3

ID:

mp-334

DOI:

10.17188/1206573


Tags: Lanthanum fluoride Lanthanum trifluoride Fluocerite-(La)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-4.515 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The 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.

Density
5.81 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LaF3
Band Gap
6.045 eV

In 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.

Space Group

Hermann Mauguin
P63cm [185]
Hall
P 6c 2
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
40 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: F La
Final Energy/Atom
-6.8123 eV
Corrected Energy
-163.4955 eV
-163.4955 eV = -163.4955 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27089
  • 246323
  • 35673

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)