Basic Information
Formula
CsNaF3
MP-ID
mp-998309
Elements
3
Sites
5
Density
3.6848
g/cm³
Volume
95.94
ų
Cell a
4.5935
Å
Cell b
4.5935
Å
Cell c
4.5677
Å
α Angle
86.45
°
β Angle
86.45
°
γ Angle
87.60
°
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 |
|---|---|---|---|
| 19.38 | 4.5813 | 86.1 | (1,0,0) |
| 19.51 | 4.5509 | 42.3 | (0,0,1) |
| 26.78 | 3.3292 | 100.0 | (1,0,1) |
| 26.99 | 3.3032 | 48.9 | (1,1,0) |
| 28.07 | 3.1793 | 44.4 | (1,-1,0) |
| 28.45 | 3.1368 | 86.0 | (1,0,-1) |
| 32.09 | 2.7894 | 47.6 | (1,1,1) |
| 34.41 | 2.6063 | 78.1 | (1,-1,1) |
| 34.90 | 2.5705 | 37.3 | (1,1,-1) |
| 39.33 | 2.2907 | 88.8 | (2,0,0) |
| 39.61 | 2.2755 | 43.5 | (0,0,2) |
| 43.14 | 2.0968 | 11.3 | (2,0,1) |
| 43.33 | 2.0880 | 11.2 | (1,0,2) |
| 43.49 | 2.0809 | 11.2 | (2,1,0) |
| 44.91 | 2.0182 | 10.1 | (2,-1,0) |
| 45.37 | 1.9989 | 9.7 | (2,0,-1) |
| 45.55 | 1.9913 | 9.8 | (1,0,-2) |
| 46.48 | 1.9538 | 11.1 | (1,1,2) |
| 46.49 | 1.9532 | 22.3 | (2,1,1) |
| 48.89 | 1.8631 | 19.2 | (2,-1,1) |
| 49.24 | 1.8504 | 18.8 | (1,-1,2) |
| 49.63 | 1.8370 | 18.6 | (2,1,-1) |
| 49.91 | 1.8273 | 18.1 | (2,-1,-1) |
| 50.63 | 1.8030 | 8.6 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-2.39041
eV/atom
Energy/atom
-3.98910
eV/atom
Energy above Hull
0.0124
eV/atom
Uncorrected Energy
-3.7119
eV/atom
Volume/atom
19.19
ų
c/a Ratio
0.9944
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.010420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
73.761%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.5291
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998309
Reference Citation
The crystal structure and related material properties of CsNaF3 were obtained from the Materials Project database (MP-ID: mp-998309, 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_CsNaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59345780
_cell_length_b 4.59345780
_cell_length_c 4.56773658
_cell_angle_alpha 86.45145411
_cell_angle_beta 86.45145411
_cell_angle_gamma 87.59780667
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNaF3
_chemical_formula_sum 'Cs1 Na1 F3'
_cell_volume 95.93917709
_cell_formula_units_Z 1
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 0.00232700 0.00232700 0.00945800 1.0
Na Na1 1 0.50252800 0.50252800 0.51602700 1.0
F F2 1 0.00069700 0.50524500 0.51278800 1.0
F F3 1 0.49020000 0.49020000 0.01933600 1.0
F F4 1 0.50524500 0.00069700 0.51278800 1.0
