Li4CuF7

Elasticity Data ELA

MP-ID: mp-759877 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li4CuF7

MP-ID

mp-759877

Elements

Sites

Density

2.5615

g/cm³

Volume

145.41

Å³

Cell a

5.9024

Cell b

5.9024

Cell c

5.9024

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 20)

2θ	d (Å)	I	hkl
18.41	4.8193	100.0	(1,1,1)
21.29	4.1737	67.5	(1,1,0)
30.29	2.9512	17.6	(2,1,1)
35.67	2.5168	47.5	(2,2,1)
37.32	2.4097	11.9	(2,2,2)
43.36	2.0868	39.1	(2,2,0)
47.48	1.9150	9.1	(3,2,2)
48.79	1.8665	25.3	(3,2,1)
53.80	1.7039	6.3	(3,3,2)
57.36	1.6064	22.4	(3,3,3)
62.99	1.4756	30.8	(4,2,2)
66.24	1.4110	14.6	(4,3,2)
67.30	1.3912	10.4	(4,3,3)
71.48	1.3198	3.6	(4,3,1)
74.55	1.2730	4.7	(4,4,3)
75.56	1.2584	1.3	(4,4,2)
79.56	1.2048	5.3	(4,4,4)
82.53	1.1689	8.2	(5,3,3)
83.52	1.1576	4.7	(5,3,2)
87.44	1.1155	3.8	(5,4,3)

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Energy Properties

Formation Energy/atom

-2.66241

eV/atom

Energy/atom

-4.75715

eV/atom

Energy above Hull

0.0387

eV/atom

Uncorrected Energy

-4.4877

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.680

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013750

μB/Å³

Elastic Properties

K_VRH

53.165

GPa

G_VRH

15.960

GPa

Young's Modulus E

43.525

GPa

Poisson Ratio ν

0.364

Pugh Ratio K/G

3.331

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.558

Lame λ

42.525

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5580

Homogeneous Poisson ν

0.3640

Debye Temperature

491.6

Sound Velocity

2,811.6

m/s

Homogeneity

0.3640

Related Tasks

Related computation task IDs (3)

aaabzdqk aaaclsks aaaeceqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759877

Reference Citation

The crystal structure and related material properties of Li4CuF7 were obtained from the Materials Project database (MP-ID: mp-759877, 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_Li4CuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90244092
_cell_length_b   5.90244092
_cell_length_c   5.90244092
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CuF7
_chemical_formula_sum   'Li4 Cu1 F7'
_cell_volume   145.40520343
_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  0.62713800  0.11858500  0.62713800  1.0
  Li  Li1  1  0.11858500  0.62713800  0.62713800  1.0
  Li  Li2  1  0.62713800  0.62713800  0.11858500  1.0
  Li  Li3  1  0.62713800  0.62713800  0.62713800  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  F  F5  1  0.23326200  0.23326200  0.76673800  1.0
  F  F6  1  0.76673800  0.23326200  0.23326200  1.0
  F  F7  1  0.76673800  0.23326200  0.76673800  1.0
  F  F8  1  0.75000000  0.75000000  0.75000000  1.0
  F  F9  1  0.76673800  0.76673800  0.23326200  1.0
  F  F10  1  0.23326200  0.76673800  0.23326200  1.0
  F  F11  1  0.23326200  0.76673800  0.76673800  1.0

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