Basic Information
Formula
CsNi2F6
MP-ID
mp-647818
Elements
3
Sites
18
Density
4.6890
g/cm³
Volume
258.01
ų
Cell a
7.1459
Å
Cell b
7.1459
Å
Cell c
7.1440
Å
α Angle
120.00
°
β Angle
119.98
°
γ Angle
90.01
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 24.92 | 3.5736 | 64.9 | (1,-1,1) |
| 24.92 | 3.5733 | 65.2 | (1,1,0) |
| 24.92 | 3.5729 | 65.2 | (0,2,-1) |
| 24.92 | 3.5729 | 65.2 | (2,0,-1) |
| 24.92 | 3.5726 | 65.7 | (1,-1,-1) |
| 24.93 | 3.5720 | 65.1 | (1,1,-2) |
| 29.31 | 3.0476 | 96.6 | (2,-1,0) |
| 29.31 | 3.0474 | 96.5 | (1,0,1) |
| 29.31 | 3.0474 | 96.6 | (1,-2,1) |
| 29.31 | 3.0471 | 97.9 | (1,-2,0) |
| 29.31 | 3.0471 | 94.2 | (2,1,-1) |
| 29.31 | 3.0470 | 97.9 | (0,1,1) |
| 29.31 | 3.0470 | 100.0 | (1,2,-1) |
| 29.31 | 3.0469 | 97.9 | (2,-1,-1) |
| 29.31 | 3.0468 | 96.5 | (0,1,-2) |
| 29.32 | 3.0465 | 94.2 | (1,2,-2) |
| 29.32 | 3.0464 | 97.8 | (1,0,-2) |
| 29.32 | 3.0464 | 100.0 | (2,1,-2) |
| 30.64 | 2.9179 | 57.9 | (2,0,0) |
| 30.65 | 2.9174 | 55.0 | (0,2,0) |
| 30.65 | 2.9172 | 57.8 | (0,2,-2) |
| 30.65 | 2.9166 | 54.9 | (2,0,-2) |
| 35.53 | 2.5267 | 15.3 | (2,-2,0) |
| 35.53 | 2.5264 | 15.3 | (0,0,2) |
Energy Properties
Formation Energy/atom
-2.34704
eV/atom
Energy/atom
-5.00878
eV/atom
Energy above Hull
0.0075
eV/atom
Uncorrected Energy
-9.9171
eV/atom
Volume/atom
14.33
ų
c/a Ratio
0.9997
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0161
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.023320
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
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
75.007%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1915
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647818
Reference Citation
The crystal structure and related material properties of CsNi2F6 were obtained from the Materials Project database (MP-ID: mp-647818, 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_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14587581
_cell_length_b 7.14588355
_cell_length_c 7.14401944
_cell_angle_alpha 119.99765512
_cell_angle_beta 119.98009476
_cell_angle_gamma 90.01325911
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNi2F6
_chemical_formula_sum 'Cs2 Ni4 F12'
_cell_volume 258.00896596
_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
Cs Cs0 1 0.37641888 0.62639614 0.75000379 1.0
Cs Cs1 1 0.62358020 0.37360146 0.24999313 1.0
Ni Ni2 1 0.49999890 -0.00000770 0.49999212 1.0
Ni Ni3 1 -0.00000001 -0.00000816 -0.00000856 1.0
Ni Ni4 1 0.00000585 0.00001199 0.50000622 1.0
Ni Ni5 1 -0.00000678 0.49999956 0.00000528 1.0
F F6 1 0.68156481 0.31821636 0.74889815 1.0
F F7 1 0.06940738 0.31829804 0.13683094 1.0
F F8 1 0.31853761 0.06739369 0.63683774 1.0
F F9 1 0.31844598 0.68179068 0.25111047 1.0
F F10 1 0.31779501 0.06777632 0.24999779 1.0
F F11 1 0.93071120 0.68069747 0.25001170 1.0
F F12 1 0.68145502 0.93260467 0.36316078 1.0
F F13 1 0.93075375 0.06727923 0.24889887 1.0
F F14 1 0.93059037 0.68170655 0.86316480 1.0
F F15 1 0.06928787 0.31930410 0.74998899 1.0
F F16 1 0.06924938 0.93271941 0.75110828 1.0
F F17 1 0.68220458 0.93222020 0.74999853 1.0
