Li2Cu3F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761893 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li2Cu3F7

MP-ID

mp-761893

Elements

Sites

Density

3.3300

g/cm³

Volume

336.60

Å³

Cell a

3.0623

Cell b

10.1901

Cell c

10.7869

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
11.95	7.4075	9.9	(0,1,1)
16.44	5.3935	8.3	(0,0,2)
17.41	5.0951	91.9	(0,2,0)
19.27	4.6070	15.8	(0,2,1)
24.03	3.7038	17.8	(0,2,2)
26.28	3.3908	100.0	(0,1,3)
29.16	3.0623	14.0	(1,0,0)
31.12	2.8742	13.9	(0,3,2)
31.62	2.8300	2.9	(1,1,1)
34.16	2.6247	26.3	(1,2,0)
35.23	2.5475	1.8	(0,4,0)
36.23	2.4793	11.3	(0,4,1)
36.39	2.4692	2.4	(0,3,3)
38.13	2.3601	2.5	(1,2,2)
39.11	2.3035	5.3	(0,4,2)
39.66	2.2726	41.6	(1,1,3)
40.54	2.2255	4.9	(1,3,1)
42.65	2.1200	4.1	(1,2,3)
42.82	2.1120	1.2	(0,3,4)
42.85	2.1106	6.1	(0,1,5)
43.17	2.0957	5.3	(1,3,2)
43.54	2.0787	2.1	(0,4,3)
44.78	2.0238	11.6	(1,0,4)
45.71	1.9851	1.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.12231

eV/atom

Energy/atom

-4.58210

eV/atom

Energy above Hull

0.0643

eV/atom

Uncorrected Energy

-4.3126

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

3.5226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011880

μB/Å³

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

3.5610

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2415

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

F-rich Multi-Component

Matrix Element

F · 0.583

Related Tasks

Related computation task IDs (2)

aaabstta aaadyycv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761893

Reference Citation

The crystal structure and related material properties of Li2Cu3F7 were obtained from the Materials Project database (MP-ID: mp-761893, 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_Li2Cu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06225100
_cell_length_b   10.19012600
_cell_length_c   10.78692300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu3F7
_chemical_formula_sum   'Li4 Cu6 F14'
_cell_volume   336.60294999
_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  0.50000000  0.75009200  0.85039300  1.0
  Li  Li1  1  0.50000000  0.74990800  0.35039300  1.0
  Li  Li2  1  0.50000000  0.25009200  0.64960700  1.0
  Li  Li3  1  0.50000000  0.24990800  0.14960700  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.54080600  0.13427700  1.0
  Cu  Cu6  1  0.00000000  0.95919400  0.63427700  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu8  1  0.00000000  0.04080600  0.36572300  1.0
  Cu  Cu9  1  0.00000000  0.45919400  0.86572300  1.0
  F  F10  1  0.50000000  0.50000000  0.00000000  1.0
  F  F11  1  0.50000000  0.62427800  0.48891600  1.0
  F  F12  1  0.50000000  0.62067100  0.22208600  1.0
  F  F13  1  0.00000000  0.65517000  0.83512400  1.0
  F  F14  1  0.00000000  0.84483000  0.33512400  1.0
  F  F15  1  0.50000000  0.87932900  0.72208600  1.0
  F  F16  1  0.50000000  0.87572200  0.98891600  1.0
  F  F17  1  0.50000000  0.00000000  0.50000000  1.0
  F  F18  1  0.50000000  0.12427800  0.01108400  1.0
  F  F19  1  0.50000000  0.12067100  0.27791400  1.0
  F  F20  1  0.00000000  0.15517000  0.66487600  1.0
  F  F21  1  0.00000000  0.34483000  0.16487600  1.0
  F  F22  1  0.50000000  0.37932900  0.77791400  1.0
  F  F23  1  0.50000000  0.37572200  0.51108400  1.0

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