Basic Information
Formula
LiCuF4
MP-ID
mp-867741
Elements
3
Sites
24
Density
3.2372
g/cm³
Volume
300.55
ų
Cell a
7.7117
Å
Cell b
7.7117
Å
Cell c
12.1917
Å
α Angle
60.13
°
β Angle
60.13
°
γ Angle
28.91
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 11.93 | 7.4192 | 3.0 | (1,1,1) |
| 13.83 | 6.4041 | 19.5 | (1,1,0) |
| 15.41 | 5.7498 | 15.6 | (1,1,2) |
| 16.96 | 5.2277 | 7.3 | (0,0,2) |
| 19.63 | 4.5225 | 79.1 | (1,1,-1) |
| 21.88 | 4.0615 | 59.7 | (1,1,3) |
| 23.99 | 3.7096 | 12.5 | (2,2,2) |
| 24.14 | 3.6865 | 100.0 | (1,0,0) |
| 24.38 | 3.6503 | 8.2 | (1,0,1) |
| 24.53 | 3.6285 | 3.0 | (2,2,1) |
| 26.39 | 3.3771 | 37.2 | (2,2,3) |
| 26.81 | 3.3258 | 16.8 | (1,0,-1) |
| 27.00 | 3.3023 | 6.8 | (1,1,-2) |
| 27.46 | 3.2477 | 3.5 | (1,0,2) |
| 29.53 | 3.0248 | 9.6 | (1,1,4) |
| 30.02 | 2.9768 | 1.1 | (2,1,2) |
| 31.11 | 2.8749 | 2.5 | (2,2,4) |
| 31.70 | 2.8224 | 2.0 | (1,0,-2) |
| 32.64 | 2.7434 | 2.1 | (1,0,3) |
| 32.98 | 2.7162 | 24.4 | (2,1,3) |
| 33.21 | 2.6978 | 18.1 | (2,2,-1) |
| 34.31 | 2.6139 | 4.0 | (0,0,4) |
| 35.28 | 2.5438 | 11.6 | (2,1,-1) |
| 36.37 | 2.4704 | 3.2 | (3,3,2) |
Energy Properties
Formation Energy/atom
-2.15799
eV/atom
Energy/atom
-4.43573
eV/atom
Energy above Hull
0.0523
eV/atom
Uncorrected Energy
-4.1277
eV/atom
Volume/atom
12.52
ų
c/a Ratio
1.5810
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0894
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000300
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-867741
Reference Citation
The crystal structure and related material properties of LiCuF4 were obtained from the Materials Project database (MP-ID: mp-867741, 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 7.71167090
_cell_length_b 7.71167090
_cell_length_c 12.19173927
_cell_angle_alpha 60.12824706
_cell_angle_beta 60.12824706
_cell_angle_gamma 28.90578335
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF4
_chemical_formula_sum 'Li4 Cu4 F16'
_cell_volume 300.55340258
_cell_formula_units_Z 4
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 0.19846400 0.19846400 0.83265600 1.0
Li Li1 1 0.65755500 0.65755500 0.65766800 1.0
Li Li2 1 0.34562400 0.34562400 0.33794700 1.0
Li Li3 1 0.80594800 0.80594800 0.16687700 1.0
Cu Cu4 1 0.03615800 0.03615800 0.13245600 1.0
Cu Cu5 1 0.13794500 0.13794500 0.36073600 1.0
Cu Cu6 1 0.86244600 0.86244600 0.63902600 1.0
Cu Cu7 1 0.96510300 0.96510300 0.86737700 1.0
F F8 1 0.07353000 0.07353000 0.26220000 1.0
F F9 1 0.10696900 0.10696900 0.73862900 1.0
F F10 1 0.19616700 0.19616700 0.46589200 1.0
F F11 1 0.28015600 0.28015600 0.21691600 1.0
F F12 1 0.17176500 0.17176500 0.00474400 1.0
F F13 1 0.52167100 0.52167100 0.14637500 1.0
F F14 1 0.34868400 0.34868400 0.65637900 1.0
F F15 1 0.65196300 0.65196300 0.34398900 1.0
F F16 1 0.47488100 0.47488100 0.85783900 1.0
F F17 1 0.82995300 0.82995300 0.99728100 1.0
F F18 1 0.71947200 0.71947200 0.78149900 1.0
F F19 1 0.80605600 0.80605600 0.53224200 1.0
F F20 1 0.00244900 0.00244900 0.99875200 1.0
F F21 1 0.89242000 0.89242000 0.25934100 1.0
F F22 1 0.00067500 0.00067500 0.50090400 1.0
F F23 1 0.92201700 0.92201700 0.74227500 1.0
