Basic Information
Formula
Cu6OF11
MP-ID
mp-779105
Elements
3
Sites
18
Density
5.0645
g/cm³
Volume
198.78
ų
Cell a
3.2030
Å
Cell b
10.2636
Å
Cell c
6.3797
Å
α Angle
107.80
°
β Angle
86.88
°
γ Angle
86.70
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 27.47 | 3.2474 | 100.0 | (0,3,0) |
| 28.01 | 3.1851 | 97.2 | (0,1,-2) |
| 32.76 | 2.7339 | 51.9 | (1,1,1) |
| 34.09 | 2.6302 | 37.6 | (1,2,-1) |
| 34.62 | 2.5909 | 32.7 | (1,-2,1) |
| 35.87 | 2.5037 | 26.1 | (1,-1,-1) |
| 37.97 | 2.3695 | 10.9 | (1,3,0) |
| 38.87 | 2.3170 | 9.5 | (1,-1,2) |
| 39.61 | 2.2751 | 9.3 | (0,2,2) |
| 39.66 | 2.2727 | 10.3 | (0,4,-2) |
| 41.13 | 2.1948 | 6.8 | (1,1,-2) |
| 41.20 | 2.1913 | 6.6 | (1,-3,0) |
| 44.17 | 2.0505 | 1.7 | (0,4,1) |
| 44.20 | 2.0492 | 2.2 | (0,5,-1) |
| 44.90 | 2.0189 | 2.0 | (0,0,3) |
| 44.93 | 2.0177 | 2.5 | (0,3,-3) |
| 50.68 | 1.8011 | 20.3 | (1,4,1) |
| 51.64 | 1.7699 | 16.2 | (1,5,-1) |
| 51.73 | 1.7673 | 19.6 | (1,0,3) |
| 53.05 | 1.7263 | 14.4 | (1,-3,3) |
| 54.48 | 1.6844 | 17.5 | (1,3,-3) |
| 54.59 | 1.6812 | 17.2 | (1,-5,1) |
| 55.45 | 1.6571 | 15.3 | (1,-4,-1) |
| 55.70 | 1.6502 | 14.1 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-1.69786
eV/atom
Energy/atom
-4.50917
eV/atom
Energy above Hull
0.0213
eV/atom
Uncorrected Energy
-7.5292
eV/atom
Volume/atom
11.04
ų
c/a Ratio
1.9918
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.9918
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.025110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.611
Element Family
Metalloid-Nonmetal
Solute Fraction
0.389
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8277
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8818
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.608%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9670
smaller = more stable mixing
VEC
6.944
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7534
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-779105
Reference Citation
The crystal structure and related material properties of Cu6OF11 were obtained from the Materials Project database (MP-ID: mp-779105, 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_Cu6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20297665
_cell_length_b 10.26355441
_cell_length_c 6.37966956
_cell_angle_alpha 107.80330713
_cell_angle_beta 86.88185883
_cell_angle_gamma 86.69955229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6OF11
_chemical_formula_sum 'Cu6 O1 F11'
_cell_volume 198.77754667
_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
Cu Cu0 1 0.49946264 0.66478382 0.83218968 1.0
Cu Cu1 1 0.48620007 0.00066007 0.47956867 1.0
Cu Cu2 1 0.50202502 0.33575116 0.16790470 1.0
Cu Cu3 1 0.00064751 0.66940217 0.33437757 1.0
Cu Cu4 1 -0.00042967 0.33135473 0.66557620 1.0
Cu Cu5 1 0.00242380 0.00121453 0.01184192 1.0
O O6 1 -0.00560918 0.99383313 0.29800116 1.0
F F7 1 0.96804924 0.66331033 0.62911292 1.0
F F8 1 -0.02682869 0.33311089 0.96380345 1.0
F F9 1 0.45799616 0.86172719 0.92577765 1.0
F F10 1 0.52972879 0.46820345 0.73517856 1.0
F F11 1 0.52305494 0.80228018 0.40526234 1.0
F F12 1 0.47251799 0.19698715 0.59845591 1.0
F F13 1 0.47207887 0.53193199 0.26400524 1.0
F F14 1 0.54809881 0.13957580 0.07613160 1.0
F F15 1 0.02835515 0.66624965 0.03517403 1.0
F F16 1 0.00818962 0.00216047 0.70608815 1.0
F F17 1 0.03403893 0.33746528 0.37154824 1.0
