Basic Information
Formula
Li2Cu3F9
MP-ID
mp-883022
Elements
3
Sites
28
Density
3.6753
g/cm³
Volume
339.31
ų
Cell a
8.0859
Å
Cell b
7.6219
Å
Cell c
5.9074
Å
α Angle
100.95
°
β Angle
94.78
°
γ Angle
106.37
°
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 |
|---|---|---|---|
| 11.53 | 7.6757 | 7.0 | (1,0,0) |
| 12.42 | 7.1283 | 41.0 | (0,1,0) |
| 14.15 | 6.2585 | 30.6 | (1,-1,0) |
| 15.44 | 5.7384 | 33.0 | (0,0,1) |
| 17.54 | 5.0549 | 19.3 | (0,1,-1) |
| 20.17 | 4.4031 | 9.1 | (1,-1,1) |
| 20.63 | 4.3059 | 4.4 | (1,0,1) |
| 21.81 | 4.0751 | 6.3 | (1,-1,-1) |
| 21.95 | 4.0502 | 7.5 | (0,1,1) |
| 22.73 | 3.9125 | 5.7 | (2,-1,0) |
| 23.18 | 3.8378 | 25.3 | (2,0,0) |
| 24.12 | 3.6899 | 9.0 | (1,-2,0) |
| 24.98 | 3.5642 | 27.9 | (0,2,0) |
| 25.99 | 3.4285 | 100.0 | (2,0,-1) |
| 26.33 | 3.3852 | 69.2 | (0,2,-1) |
| 27.59 | 3.2334 | 4.3 | (1,1,1) |
| 28.52 | 3.1293 | 10.7 | (2,-2,0) |
| 29.60 | 3.0176 | 1.3 | (2,1,0) |
| 29.83 | 2.9955 | 16.7 | (2,0,1) |
| 30.46 | 2.9350 | 10.1 | (2,1,-1) |
| 30.70 | 2.9119 | 2.6 | (1,2,0) |
| 30.85 | 2.8983 | 3.5 | (1,-2,-1) |
| 30.89 | 2.8949 | 2.1 | (0,1,-2) |
| 30.96 | 2.8881 | 24.6 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-1.47388
eV/atom
Energy/atom
-3.85579
eV/atom
Energy above Hull
0.7201
eV/atom
Uncorrected Energy
-3.5588
eV/atom
Volume/atom
12.12
ų
c/a Ratio
0.7306
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0018
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.011790
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.643
Element Family
Metalloid-Nonmetal
Solute Fraction
0.357
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8921
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4171
J/mol·K
Ω Parameter
3.9395
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.356%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2035
smaller = more stable mixing
VEC
5.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.735
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8120
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-883022
Reference Citation
The crystal structure and related material properties of Li2Cu3F9 were obtained from the Materials Project database (MP-ID: mp-883022, 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_Li2Cu3F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08586400
_cell_length_b 7.62189310
_cell_length_c 5.90740892
_cell_angle_alpha 100.94818839
_cell_angle_beta 94.77515925
_cell_angle_gamma 106.37411598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu3F9
_chemical_formula_sum 'Li4 Cu6 F18'
_cell_volume 339.31238039
_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 0.55311600 0.87333600 0.15672500 1.0
Li Li1 1 0.23779800 0.12609900 0.07712500 1.0
Li Li2 1 0.76220200 0.87390100 0.92287500 1.0
Li Li3 1 0.44688400 0.12666400 0.84327500 1.0
Cu Cu4 1 0.81943100 0.43597500 0.03824700 1.0
Cu Cu5 1 0.98856200 0.74893900 0.49719300 1.0
Cu Cu6 1 0.47617600 0.74246800 0.48833100 1.0
Cu Cu7 1 0.52382400 0.25753200 0.51166900 1.0
Cu Cu8 1 0.01143800 0.25106100 0.50280700 1.0
Cu Cu9 1 0.18056900 0.56402500 0.96175300 1.0
F F10 1 0.67457200 0.64841600 0.06355200 1.0
F F11 1 0.67688800 0.13053900 0.03970300 1.0
F F12 1 0.01763000 0.28077700 0.01001700 1.0
F F13 1 0.94417700 0.97440700 0.33189400 1.0
F F14 1 0.94725200 0.46884600 0.33389400 1.0
F F15 1 0.38692900 0.65416300 0.25293500 1.0
F F16 1 0.43628900 0.14070700 0.27885200 1.0
F F17 1 0.70080700 0.66477900 0.49015300 1.0
F F18 1 0.74164100 0.17411900 0.51054600 1.0
F F19 1 0.25835900 0.82588100 0.48945400 1.0
F F20 1 0.29919300 0.33522100 0.50984700 1.0
F F21 1 0.56371100 0.85929300 0.72114800 1.0
F F22 1 0.61307100 0.34583700 0.74706500 1.0
F F23 1 0.05274800 0.53115400 0.66610600 1.0
F F24 1 0.05582300 0.02559300 0.66810600 1.0
F F25 1 0.98237000 0.71922300 0.98998300 1.0
F F26 1 0.32311200 0.86946100 0.96029700 1.0
F F27 1 0.32542800 0.35158400 0.93644800 1.0
