LaF3

Elasticity Data ELA

MP-ID: mp-905 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

LaF3

MP-ID

mp-905

Elements

Sites

Density

5.9841

g/cm³

Volume

326.17

Å³

Cell a

7.1672

Cell b

7.1672

Cell c

7.3318

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
24.28	3.6659	38.3	(0,0,0,2)
24.85	3.5836	9.2	(1,1,-2,0)
24.85	3.5836	18.4	(2,-1,-1,0)
27.71	3.2196	100.0	(2,-1,-1,1)
35.02	2.5626	9.8	(2,-1,-1,2)
37.99	2.3687	2.0	(2,0,-2,2)
40.37	2.2344	1.9	(3,-1,-2,1)
43.75	2.0690	45.8	(3,0,-3,0)
44.89	2.0191	55.9	(2,-1,-1,3)
49.74	1.8329	4.9	(0,0,0,4)
50.66	1.8018	33.2	(3,0,-3,2)
50.97	1.7918	3.4	(4,-2,-2,0)
52.58	1.7406	12.5	(2,2,-4,1)
52.58	1.7406	6.2	(4,-2,-2,1)
56.38	1.6319	4.3	(2,-1,-1,4)
57.23	1.6098	2.9	(4,-2,-2,2)
64.48	1.4450	15.8	(4,-2,-2,3)
68.37	1.3720	8.1	(3,0,-3,4)
68.37	1.3720	4.0	(3,-3,0,4)
69.23	1.3571	7.7	(2,-1,-1,5)
69.38	1.3545	1.2	(4,1,-5,0)
69.38	1.3545	1.2	(5,-1,-4,0)
70.73	1.3319	5.3	(4,1,-5,1)
70.73	1.3319	10.7	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-4.48987

eV/atom

Energy/atom

-7.15980

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2890

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

1.0230

Electronic Properties

Metallic

Non-metal

Band Gap

6.024

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

102.112

GPa

G_VRH

39.391

GPa

Young's Modulus E

104.709

GPa

Poisson Ratio ν

0.329

Pugh Ratio K/G

2.592

Vickers Hardness Est.

2.628

GPa

Ductility

Brittle

Anisotropy

0.467

Lame λ

75.851

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4670

Homogeneous Poisson ν

0.3290

Debye Temperature

402.3

Sound Velocity

2,876.6

m/s

Homogeneity

0.3290

Related Tasks

Related computation task IDs (5)

aaabnbzc aaadrdor aaaemnwl aaaeubll aaafcruf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-905

Reference Citation

The crystal structure and related material properties of LaF3 were obtained from the Materials Project database (MP-ID: mp-905, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16720035
_cell_length_b   7.16720039
_cell_length_c   7.33175557
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaF3
_chemical_formula_sum   'La6 F18'
_cell_volume   326.16527508
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.34180189  0.34180189  0.75000000  1.0
  La  La1  1  0.00000000  0.65819811  0.75000000  1.0
  La  La2  1  0.65819811  0.00000000  0.75000000  1.0
  La  La3  1  0.65819811  0.65819811  0.25000000  1.0
  La  La4  1  -0.00000000  0.34180189  0.25000000  1.0
  La  La5  1  0.34180189  -0.00000000  0.25000000  1.0
  F  F6  1  -0.00000000  -0.00000000  0.75000000  1.0
  F  F7  1  -0.00000000  -0.00000000  0.25000000  1.0
  F  F8  1  0.33333300  0.66666700  0.81773157  1.0
  F  F9  1  0.66666700  0.33333300  0.68226843  1.0
  F  F10  1  0.66666700  0.33333300  0.18226843  1.0
  F  F11  1  0.33333300  0.66666700  0.31773157  1.0
  F  F12  1  0.31185487  0.94404266  0.58139909  1.0
  F  F13  1  0.05595734  0.36781221  0.58139909  1.0
  F  F14  1  0.63218779  0.68814513  0.58139909  1.0
  F  F15  1  0.36781221  0.05595734  0.91860091  1.0
  F  F16  1  0.68814513  0.63218779  0.91860091  1.0
  F  F17  1  0.94404266  0.31185487  0.91860091  1.0
  F  F18  1  0.68814513  0.05595734  0.41860091  1.0
  F  F19  1  0.94404266  0.63218779  0.41860091  1.0
  F  F20  1  0.36781221  0.31185487  0.41860091  1.0
  F  F21  1  0.63218779  0.94404266  0.08139909  1.0
  F  F22  1  0.31185487  0.36781221  0.08139909  1.0
  F  F23  1  0.05595734  0.68814513  0.08139909  1.0

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