LiCaUF8

Elasticity Data ELA

MP-ID: mp-632402 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

LiCaUF8

MP-ID

mp-632402

Elements

Sites

Density

4.6880

g/cm³

Volume

154.80

Å³

Cell a

6.6587

Cell b

6.6587

Cell c

6.6587

α Angle

133.06

β Angle

133.06

γ Angle

68.57

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
16.11	5.5018	26.7	(1,1,-1)
18.57	4.7782	100.0	(1,0,-1)
23.72	3.7508	18.8	(1,-1,0)
28.81	3.0991	45.6	(2,0,-1)
29.61	3.0169	21.6	(2,1,-2)
32.55	2.7509	3.9	(2,2,-2)
33.80	2.6522	5.4	(1,-1,1)
37.65	2.3891	9.8	(2,0,-2)
38.84	2.3189	32.0	(2,-1,-1)
40.67	2.2183	11.5	(3,1,-2)
44.57	2.0327	11.5	(3,2,-3)
45.54	1.9919	23.8	(3,0,-2)
47.63	1.9093	17.9	(3,1,-3)
48.54	1.8754	9.0	(2,-2,0)
49.71	1.8340	1.2	(3,3,-3)
51.48	1.7751	5.8	(3,-1,-1)
52.41	1.7457	5.2	(2,-1,-2)
54.72	1.6774	3.9	(2,-2,1)
55.80	1.6476	8.7	(3,3,-4)
57.09	1.6134	9.3	(4,1,-3)
57.43	1.6045	15.8	(3,-1,-2)
57.90	1.5927	7.9	(3,0,-3)
59.67	1.5496	4.9	(4,0,-2)
61.47	1.5084	3.3	(4,2,-4)

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Energy Properties

Formation Energy/atom

-3.81636

eV/atom

Energy/atom

-6.59113

eV/atom

Energy above Hull

0.0253

eV/atom

Uncorrected Energy

-6.2551

eV/atom

Volume/atom

14.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.384

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006460

μB/Å³

Elastic Properties

K_VRH

44.136

GPa

G_VRH

14.907

GPa

Young's Modulus E

40.196

GPa

Poisson Ratio ν

0.348

Pugh Ratio K/G

2.961

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.667

Lame λ

34.198

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.6670

Homogeneous Poisson ν

0.3480

Debye Temperature

519.5

Sound Velocity

2,004.4

m/s

Homogeneity

0.3480

Related Tasks

Related computation task IDs (4)

aaacejrx aaaclsfw aaadsqck aaaefkcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632402

Reference Citation

The crystal structure and related material properties of LiCaUF8 were obtained from the Materials Project database (MP-ID: mp-632402, 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_LiCaUF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65871291
_cell_length_b   6.65871291
_cell_length_c   6.65871291
_cell_angle_alpha   133.05572017
_cell_angle_beta   133.05572017
_cell_angle_gamma   68.56665623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaUF8
_chemical_formula_sum   'Li1 Ca1 U1 F8'
_cell_volume   154.80184804
_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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.25000000  0.75000000  0.50000000  1.0
  U  U2  1  0.50000000  0.50000000  0.00000000  1.0
  F  F3  1  0.20357800  0.74820600  0.10559700  1.0
  F  F4  1  0.64260800  0.09798100  0.89440300  1.0
  F  F5  1  0.90201900  0.79642200  0.54462700  1.0
  F  F6  1  0.25179400  0.35739200  0.45537300  1.0
  F  F7  1  0.14076100  0.18336800  0.62763100  1.0
  F  F8  1  0.55573700  0.51313000  0.37236900  1.0
  F  F9  1  0.48687000  0.85923900  0.04260800  1.0
  F  F10  1  0.81663200  0.44426300  0.95739200  1.0

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