LiCaF3

Elasticity Data ELA

MP-ID: mp-1017626 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LiCaF3

MP-ID

mp-1017626

Elements

Sites

Density

3.2460

g/cm³

Volume

53.21

Å³

Cell a

3.7612

Cell b

3.7612

Cell c

3.7612

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
23.65	3.7612	11.5	(1,0,0)
33.70	2.6596	23.4	(1,1,0)
41.59	2.1716	100.0	(1,1,1)
48.40	1.8806	55.2	(2,0,0)
54.56	1.6821	4.7	(2,1,0)
60.27	1.5355	9.0	(2,1,1)
70.86	1.3298	27.8	(2,2,0)
75.89	1.2538	2.4	(3,0,0)
80.81	1.1894	3.9	(3,1,0)
85.65	1.1341	23.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-3.61165

eV/atom

Energy/atom

-5.54330

eV/atom

Energy above Hull

0.1874

eV/atom

Uncorrected Energy

-5.2661

eV/atom

Volume/atom

10.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

6.527

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

79.537

GPa

G_VRH

48.995

GPa

Young's Modulus E

121.945

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.623

Vickers Hardness Est.

8.056

GPa

Ductility

Ductile

Anisotropy

0.256

Lame λ

46.874

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2560

Homogeneous Poisson ν

0.2440

Debye Temperature

760.0

Sound Velocity

4,310.4

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (1)

aaadcoub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017626

Reference Citation

The crystal structure and related material properties of LiCaF3 were obtained from the Materials Project database (MP-ID: mp-1017626, 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_LiCaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76124400
_cell_length_b   3.76124400
_cell_length_c   3.76124400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaF3
_chemical_formula_sum   'Li1 Ca1 F3'
_cell_volume   53.21015498
_cell_formula_units_Z   1
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
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.00000000  0.50000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.50000000  0.00000000  0.50000000  1.0

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