Basic Information
Formula
LiCuF4
MP-ID
mp-881629
Elements
3
Sites
36
Density
2.9652
g/cm³
Volume
492.19
ų
Cell a
9.8920
Å
Cell b
6.8021
Å
Cell c
7.9523
Å
α Angle
101.33
°
β Angle
98.98
°
γ Angle
105.81
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.64 | 7.6024 | 1.1 | (0,0,1) |
| 13.32 | 6.6497 | 7.8 | (1,0,-1) |
| 13.98 | 6.3345 | 4.1 | (0,1,0) |
| 14.25 | 6.2154 | 62.4 | (1,-1,0) |
| 15.80 | 5.6095 | 12.1 | (0,1,-1) |
| 16.64 | 5.3290 | 54.8 | (1,0,1) |
| 17.52 | 5.0609 | 64.3 | (1,-1,1) |
| 19.13 | 4.6399 | 28.3 | (2,0,0) |
| 19.28 | 4.6038 | 35.0 | (1,1,0) |
| 19.31 | 4.5964 | 42.8 | (1,-1,-1) |
| 19.39 | 4.5767 | 75.2 | (1,1,-1) |
| 19.87 | 4.4688 | 10.2 | (2,-1,0) |
| 20.08 | 4.4215 | 30.3 | (2,0,-1) |
| 20.38 | 4.3574 | 17.7 | (0,1,1) |
| 22.71 | 3.9157 | 2.6 | (2,-1,-1) |
| 23.23 | 3.8286 | 3.8 | (1,0,-2) |
| 23.40 | 3.8012 | 3.2 | (0,0,2) |
| 23.46 | 3.7924 | 1.0 | (2,-1,1) |
| 24.09 | 3.6950 | 39.9 | (0,1,-2) |
| 24.60 | 3.6191 | 1.4 | (2,0,1) |
| 25.65 | 3.4730 | 19.4 | (1,1,-2) |
| 26.28 | 3.3918 | 4.0 | (2,1,-1) |
| 26.74 | 3.3333 | 1.6 | (1,-2,0) |
| 26.81 | 3.3248 | 4.6 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-1.55288
eV/atom
Energy/atom
-3.83062
eV/atom
Energy above Hull
0.6574
eV/atom
Uncorrected Energy
-3.5226
eV/atom
Volume/atom
13.67
ų
c/a Ratio
0.8039
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0306
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.012250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
3.6530
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.735%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2265
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-881629
Reference Citation
The crystal structure and related material properties of LiCuF4 were obtained from the Materials Project database (MP-ID: mp-881629, 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_LiCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89197800
_cell_length_b 6.80210166
_cell_length_c 7.95225424
_cell_angle_alpha 101.32981884
_cell_angle_beta 98.98120447
_cell_angle_gamma 105.80889496
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF4
_chemical_formula_sum 'Li6 Cu6 F24'
_cell_volume 492.18567163
_cell_formula_units_Z 6
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 0.81256700 0.10604700 0.49953500 1.0
Li Li1 1 0.52570100 0.26162900 0.99521700 1.0
Li Li2 1 0.07585300 0.34315100 0.15478600 1.0
Li Li3 1 0.92414700 0.65684900 0.84521400 1.0
Li Li4 1 0.47429900 0.73837100 0.00478300 1.0
Li Li5 1 0.18743300 0.89395300 0.50046500 1.0
Cu Cu6 1 0.19610500 0.00245600 0.05152500 1.0
Cu Cu7 1 0.40190000 0.24250100 0.46565000 1.0
Cu Cu8 1 0.19775900 0.41632800 0.74266100 1.0
Cu Cu9 1 0.80224100 0.58367200 0.25733900 1.0
Cu Cu10 1 0.59810000 0.75749900 0.53435000 1.0
Cu Cu11 1 0.80389500 0.99754400 0.94847500 1.0
F F12 1 0.21648900 0.00711100 0.78521200 1.0
F F13 1 0.66361000 0.12932200 0.94425100 1.0
F F14 1 0.20006200 0.02911600 0.34204200 1.0
F F15 1 0.59376800 0.17966300 0.52865000 1.0
F F16 1 0.37761200 0.28078300 0.73434700 1.0
F F17 1 0.39067100 0.18458600 0.18071900 1.0
F F18 1 0.02513100 0.13666200 0.04897300 1.0
F F19 1 0.00445500 0.26080200 0.65121600 1.0
F F20 1 0.23312600 0.34785900 0.42902500 1.0
F F21 1 0.93447000 0.44877900 0.27685900 1.0
F F22 1 0.78175800 0.56596500 0.97488400 1.0
F F23 1 0.59853700 0.44043800 0.19739500 1.0
F F24 1 0.40146300 0.55956200 0.80260500 1.0
F F25 1 0.21824200 0.43403500 0.02511600 1.0
F F26 1 0.06553000 0.55122100 0.72314100 1.0
F F27 1 0.76687400 0.65214100 0.57097500 1.0
F F28 1 0.99554500 0.73919800 0.34878400 1.0
F F29 1 0.97486900 0.86333800 0.95102700 1.0
F F30 1 0.60932900 0.81541400 0.81928100 1.0
F F31 1 0.62238800 0.71921700 0.26565300 1.0
F F32 1 0.40623200 0.82033700 0.47135000 1.0
F F33 1 0.79993800 0.97088400 0.65795800 1.0
F F34 1 0.33639000 0.87067800 0.05574900 1.0
F F35 1 0.78351100 0.99288900 0.21478800 1.0
