Basic Information
Formula
Cs2CuF4
MP-ID
mp-1025265
Elements
3
Sites
7
Density
5.1077
g/cm³
Volume
131.78
ų
Cell a
4.3193
Å
Cell b
4.3195
Å
Cell c
7.6953
Å
α Angle
106.30
°
β Angle
106.30
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 12.53 | 7.0633 | 5.6 | (0,0,1) |
| 21.51 | 4.1307 | 7.3 | (0,1,-1) |
| 21.51 | 4.1306 | 7.3 | (1,0,-1) |
| 25.22 | 3.5316 | 16.2 | (0,0,2) |
| 28.03 | 3.1831 | 78.2 | (0,1,-2) |
| 28.03 | 3.1830 | 78.2 | (1,0,-2) |
| 29.24 | 3.0543 | 100.0 | (1,1,-1) |
| 31.92 | 2.8034 | 2.6 | (1,1,-2) |
| 38.06 | 2.3644 | 1.7 | (0,1,-3) |
| 38.06 | 2.3644 | 1.7 | (0,1,2) |
| 38.06 | 2.3644 | 3.3 | (1,0,-3) |
| 38.23 | 2.3544 | 20.5 | (0,0,3) |
| 38.99 | 2.3102 | 45.3 | (1,1,-3) |
| 41.83 | 2.1597 | 28.2 | (0,2,-1) |
| 41.83 | 2.1597 | 28.1 | (2,0,-1) |
| 47.51 | 1.9139 | 2.0 | (1,2,-2) |
| 47.51 | 1.9139 | 2.0 | (2,1,-2) |
| 48.84 | 1.8647 | 22.3 | (1,1,-4) |
| 49.47 | 1.8425 | 5.1 | (0,2,-3) |
| 49.47 | 1.8425 | 5.1 | (2,0,-3) |
| 49.88 | 1.8284 | 2.5 | (0,1,-4) |
| 49.88 | 1.8284 | 2.5 | (0,1,3) |
| 49.88 | 1.8284 | 5.0 | (1,0,-4) |
| 51.11 | 1.7872 | 29.5 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-2.48123
eV/atom
Energy/atom
-4.42030
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0097
eV/atom
Volume/atom
18.83
ų
c/a Ratio
1.7816
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
Unknown
Mag. Sites
0
Magnetization/Volume
0.007590
μB/ų
Elastic Properties
KVRH
24.684
GPa
GVRH
10.938
GPa
Young's Modulus E
28.591
GPa
Poisson Ratio ν
0.307
Pugh Ratio K/G
2.257
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.969
Lame λ
17.392
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
75.691%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.4370
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025265
Reference Citation
The crystal structure and related material properties of Cs2CuF4 were obtained from the Materials Project database (MP-ID: mp-1025265, 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_Cs2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31933474
_cell_length_b 4.31947949
_cell_length_c 7.69532989
_cell_angle_alpha 106.29935875
_cell_angle_beta 106.29879340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuF4
_chemical_formula_sum 'Cs2 Cu1 F4'
_cell_volume 131.78096532
_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 0.35435857 0.35435857 0.70871914 1.0
Cs Cs1 1 0.64564143 0.64564143 0.29128086 1.0
Cu Cu2 1 0.00000000 -0.00000000 0.00000000 1.0
F F3 1 0.13390816 0.13390816 0.26781631 1.0
F F4 1 0.86609184 0.86609184 0.73218369 1.0
F F5 1 0.00000000 0.50000000 0.00000000 1.0
F F6 1 0.50000000 -0.00000000 -0.00000000 1.0
