Li2FeF6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-777443 · Space group: C2/m (#12)
Basic Information
Formula
Li2FeF6
MP-ID
mp-777443
Elements
3
Sites
27
Density
3.0748
g/cm³
Volume
297.65
ų
Cell a
8.7608
Å
Cell b
8.7608
Å
Cell c
4.5080
Å
α Angle
89.30
°
β Angle
89.30
°
γ Angle
59.35
°
Space Group
C2/m
Point Group
2/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 |
|---|---|---|---|
| 20.28 | 4.3798 | 100.0 | (2,1,-3,0) |
| 20.47 | 4.3376 | 49.8 | (1,-1,0,0) |
| 22.79 | 3.9026 | 20.1 | (1,1,-2,1) |
| 22.92 | 3.8805 | 34.1 | (1,0,-1,1) |
| 23.06 | 3.8567 | 37.0 | (1,0,-1,-1) |
| 23.07 | 3.8547 | 16.6 | (1,1,-2,-1) |
| 28.24 | 3.1605 | 7.2 | (2,1,-3,1) |
| 28.56 | 3.1255 | 4.8 | (1,-1,0,1) |
| 28.59 | 3.1223 | 6.5 | (2,1,-3,-1) |
| 30.53 | 2.9282 | 7.0 | (2,2,-4,1) |
| 30.82 | 2.9012 | 14.4 | (2,0,-2,1) |
| 30.97 | 2.8878 | 7.6 | (2,2,-4,-1) |
| 31.04 | 2.8814 | 12.2 | (2,0,-2,-1) |
| 36.88 | 2.4372 | 6.1 | (3,2,-5,1) |
| 37.04 | 2.4269 | 5.2 | (3,1,-4,1) |
| 37.34 | 2.4080 | 6.5 | (3,2,-5,-1) |
| 37.37 | 2.4063 | 5.0 | (2,-1,-1,1) |
| 37.41 | 2.4038 | 6.8 | (3,1,-4,-1) |
| 37.46 | 2.4006 | 5.9 | (2,-1,-1,-1) |
| 40.00 | 2.2538 | 3.6 | (0,0,0,2) |
| 40.56 | 2.2243 | 14.4 | (3,3,-6,1) |
| 41.01 | 2.2011 | 41.8 | (3,0,-3,1) |
| 41.07 | 2.1977 | 22.8 | (3,3,-6,-1) |
| 41.22 | 2.1899 | 5.0 | (4,2,-6,0) |
Energy Properties
Formation Energy/atom
-2.59409
eV/atom
Energy/atom
-5.23580
eV/atom
Energy above Hull
0.0375
eV/atom
Uncorrected Energy
-4.6771
eV/atom
Volume/atom
11.02
ų
c/a Ratio
0.5146
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0001
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.040320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
2.4128
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.941%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3014
smaller = more stable mixing
VEC
4.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.988
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
F-rich Multi-Component
Matrix Element
F · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-777443
Reference Citation
The crystal structure and related material properties of Li2FeF6 were obtained from the Materials Project database (MP-ID: mp-777443, 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_Li2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76081354
_cell_length_b 8.76081354
_cell_length_c 4.50803193
_cell_angle_alpha 89.29903592
_cell_angle_beta 89.29903592
_cell_angle_gamma 59.35496583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeF6
_chemical_formula_sum 'Li6 Fe3 F18'
_cell_volume 297.64853642
_cell_formula_units_Z 3
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 0.00715800 0.34102600 0.99485800 1.0
Li Li1 1 0.99284200 0.65897400 0.00514200 1.0
Li Li2 1 0.65897400 0.99284200 0.00514200 1.0
Li Li3 1 0.65114900 0.34885100 0.00000000 1.0
Li Li4 1 0.34102600 0.00715800 0.99485800 1.0
Li Li5 1 0.34885100 0.65114900 0.00000000 1.0
Fe Fe6 1 0.66691300 0.66691300 0.50575900 1.0
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.33308700 0.33308700 0.49424100 1.0
F F9 1 0.89442800 0.20800600 0.78142800 1.0
F F10 1 0.87163300 0.56338900 0.74614000 1.0
F F11 1 0.77259100 0.46244900 0.26990100 1.0
F F12 1 0.77236100 0.77236100 0.25539700 1.0
F F13 1 0.89666000 0.89666000 0.78295400 1.0
F F14 1 0.56193900 0.56193900 0.75794100 1.0
F F15 1 0.79199400 0.10557200 0.21857200 1.0
F F16 1 0.46244900 0.77259100 0.26990100 1.0
F F17 1 0.56338900 0.87163300 0.74614000 1.0
F F18 1 0.43661100 0.12836700 0.25386000 1.0
F F19 1 0.53755100 0.22740900 0.73009900 1.0
F F20 1 0.20800600 0.89442800 0.78142800 1.0
F F21 1 0.10334000 0.10334000 0.21704600 1.0
F F22 1 0.22763900 0.22763900 0.74460300 1.0
F F23 1 0.43806100 0.43806100 0.24205900 1.0
F F24 1 0.22740900 0.53755100 0.73009900 1.0
F F25 1 0.12836700 0.43661100 0.25386000 1.0
F F26 1 0.10557200 0.79199400 0.21857200 1.0
