LiCu2F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760773 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCu2F7

MP-ID

mp-760773

Elements

Sites

Density

3.8631

g/cm³

Volume

229.56

Å³

Cell a

5.2865

Cell b

6.5971

Cell c

7.2148

α Angle

95.78

β Angle

89.82

γ Angle

113.40

Space Group

Point Group

Crystal System

Triclinic

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
14.72	6.0188	27.9	(0,1,0)
18.30	4.8477	87.7	(1,0,0)
18.36	4.8328	87.2	(1,-1,0)
24.83	3.5861	100.0	(0,0,2)
27.54	3.2391	34.9	(0,1,-2)
27.86	3.2026	72.6	(1,1,0)
27.97	3.1897	71.6	(1,-2,0)
29.69	3.0094	44.9	(0,2,0)
30.33	2.9465	1.6	(1,-1,2)
30.37	2.9435	3.0	(0,1,2)
30.40	2.9405	1.6	(1,0,-2)
31.63	2.8288	30.0	(1,0,2)
31.76	2.8175	29.8	(1,-1,-2)
33.92	2.6432	13.9	(2,-1,0)
35.99	2.4957	10.5	(1,1,-2)
35.99	2.4953	10.6	(1,-2,2)
36.85	2.4392	6.7	(0,2,-2)
37.09	2.4238	1.7	(2,0,0)
37.21	2.4164	1.8	(2,-2,0)
39.27	2.2944	9.1	(1,1,2)
39.43	2.2852	9.1	(1,-2,-2)
39.73	2.2686	16.2	(2,0,1)
39.92	2.2582	15.8	(2,-2,-1)
41.34	2.1838	15.4	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.92775

eV/atom

Energy/atom

-4.27869

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-3.9553

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

1.3648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0030

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

4.9225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1192

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.659

Family

F-rich Multi-Component

Matrix Element

F · 0.700

Related Tasks

Related computation task IDs (2)

aaabzaqh aaaefvue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760773

Reference Citation

The crystal structure and related material properties of LiCu2F7 were obtained from the Materials Project database (MP-ID: mp-760773, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiCu2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28644600
_cell_length_b   6.59706547
_cell_length_c   7.21482283
_cell_angle_alpha   95.78423585
_cell_angle_beta   89.82422482
_cell_angle_gamma   113.40011701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2F7
_chemical_formula_sum   'Li2 Cu4 F14'
_cell_volume   229.55858949
_cell_formula_units_Z   2
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  0.01261800  0.00051200  0.25079000  1.0
  Li  Li1  1  0.99460600  0.01121400  0.75948800  1.0
  Cu  Cu2  1  0.36326100  0.70035300  0.28546500  1.0
  Cu  Cu3  1  0.66395800  0.29880100  0.21434400  1.0
  Cu  Cu4  1  0.34395900  0.70193900  0.78503800  1.0
  Cu  Cu5  1  0.63830600  0.29480600  0.71451800  1.0
  F  F6  1  0.77558100  0.29995900  0.46699500  1.0
  F  F7  1  0.47277300  0.69937500  0.03184800  1.0
  F  F8  1  0.36204100  0.00128400  0.24910500  1.0
  F  F9  1  0.59837200  0.58189500  0.70184600  1.0
  F  F10  1  0.88231100  0.15679200  0.11106400  1.0
  F  F11  1  0.28188200  0.15977800  0.61593600  1.0
  F  F12  1  0.97494600  0.58473300  0.20051600  1.0
  F  F13  1  0.01567700  0.41561800  0.79677000  1.0
  F  F14  1  0.72019400  0.84094400  0.38505600  1.0
  F  F15  1  0.38897500  0.41383100  0.30004600  1.0
  F  F16  1  0.12333500  0.83621100  0.88221500  1.0
  F  F17  1  0.63693700  0.00289600  0.74854900  1.0
  F  F18  1  0.22651800  0.70078300  0.53335800  1.0
  F  F19  1  0.52374600  0.29827300  0.96704900  1.0

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