Basic Information
Formula
CuAsF7
MP-ID
mp-31237
Elements
3
Sites
18
Density
3.6796
g/cm³
Volume
245.01
ų
Cell a
7.1917
Å
Cell b
7.1915
Å
Cell c
7.1912
Å
α Angle
125.54
°
β Angle
122.44
°
γ Angle
83.25
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 15.79 | 5.6132 | 100.0 | (0,1,0) |
| 15.79 | 5.6131 | 100.0 | (1,0,-1) |
| 16.49 | 5.3759 | 16.7 | (1,1,-1) |
| 18.60 | 4.7707 | 83.8 | (1,-1,0) |
| 18.60 | 4.7704 | 83.8 | (0,0,1) |
| 24.95 | 3.5683 | 35.4 | (2,0,-1) |
| 24.95 | 3.5682 | 35.4 | (1,1,0) |
| 24.95 | 3.5682 | 35.4 | (0,2,-1) |
| 24.96 | 3.5680 | 35.4 | (1,1,-2) |
| 25.73 | 3.4625 | 1.1 | (1,-1,1) |
| 27.10 | 3.2906 | 4.8 | (1,-1,-1) |
| 28.36 | 3.1475 | 25.9 | (1,2,-1) |
| 28.36 | 3.1475 | 25.9 | (2,1,-2) |
| 30.33 | 2.9470 | 10.6 | (2,-1,0) |
| 30.33 | 2.9470 | 10.6 | (1,-2,1) |
| 30.33 | 2.9469 | 10.6 | (1,0,1) |
| 30.33 | 2.9468 | 10.6 | (0,1,-2) |
| 30.71 | 2.9111 | 62.3 | (2,0,0) |
| 30.71 | 2.9109 | 62.3 | (0,2,-2) |
| 31.89 | 2.8066 | 34.7 | (0,2,0) |
| 31.89 | 2.8065 | 34.7 | (2,0,-2) |
| 33.33 | 2.6880 | 29.7 | (2,2,-2) |
| 37.71 | 2.3853 | 4.1 | (2,-2,0) |
| 37.71 | 2.3852 | 4.1 | (0,0,2) |
Energy Properties
Formation Energy/atom
-2.19888
eV/atom
Energy/atom
-4.66236
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.3624
eV/atom
Volume/atom
13.61
ų
c/a Ratio
0.9999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
2
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.778
Element Family
Metalloid-Nonmetal
Solute Fraction
0.222
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6837
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.6846
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.353%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8092
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6224
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31237
Reference Citation
The crystal structure and related material properties of CuAsF7 were obtained from the Materials Project database (MP-ID: mp-31237, 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_CuAsF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19167561
_cell_length_b 7.19149836
_cell_length_c 7.19118845
_cell_angle_alpha 125.53872743
_cell_angle_beta 122.43577373
_cell_angle_gamma 83.24638426
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAsF7
_chemical_formula_sum 'Cu2 As2 F14'
_cell_volume 245.00642732
_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
Cu Cu0 1 0.49998949 -0.00000892 0.00000622 1.0
Cu Cu1 1 -0.00001301 -0.00000419 0.49998886 1.0
As As2 1 0.50001556 -0.00001261 0.49999311 1.0
As As3 1 -0.00001602 0.50000194 0.49999700 1.0
F F4 1 0.24995080 0.09622623 0.84622196 1.0
F F5 1 0.75001937 0.90371312 0.15373153 1.0
F F6 1 0.52326393 0.28044153 0.75720666 1.0
F F7 1 0.97672668 0.73395502 0.75720072 1.0
F F8 1 0.06515943 0.35808295 0.65367215 1.0
F F9 1 0.43487920 0.08853133 0.29295846 1.0
F F10 1 0.29555280 0.64192597 0.70707577 1.0
F F11 1 0.20442726 0.91151163 0.34632747 1.0
F F12 1 0.93482667 0.64192747 0.34632624 1.0
F F13 1 0.56517035 0.91148428 0.70707505 1.0
F F14 1 0.70442900 0.35808546 0.29294412 1.0
F F15 1 0.79559047 0.08850934 0.65366254 1.0
F F16 1 0.02326910 0.26608586 0.24281535 1.0
F F17 1 0.47676092 0.71954158 0.24279880 1.0
