Basic Information
Formula
Cu6OF11
MP-ID
mp-849387
Elements
3
Sites
18
Density
5.0558
g/cm³
Volume
199.12
ų
Cell a
3.1908
Å
Cell b
13.7028
Å
Cell c
4.5756
Å
α Angle
91.15
°
β Angle
84.65
°
γ Angle
90.96
°
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 |
|---|---|---|---|
| 27.40 | 3.2551 | 100.0 | (0,3,-1) |
| 27.92 | 3.1953 | 96.0 | (0,3,1) |
| 32.84 | 2.7272 | 51.4 | (1,0,1) |
| 34.14 | 2.6261 | 37.4 | (1,-3,0) |
| 34.64 | 2.5895 | 31.8 | (1,3,0) |
| 35.94 | 2.4988 | 26.0 | (1,0,-1) |
| 38.02 | 2.3665 | 10.5 | (1,-3,1) |
| 38.87 | 2.3170 | 9.4 | (1,3,1) |
| 39.47 | 2.2831 | 10.3 | (0,6,0) |
| 39.57 | 2.2774 | 8.9 | (0,0,2) |
| 41.15 | 2.1935 | 6.7 | (1,-3,-1) |
| 41.21 | 2.1905 | 6.4 | (1,3,-1) |
| 44.04 | 2.0564 | 2.3 | (0,6,-1) |
| 44.11 | 2.0533 | 1.6 | (0,3,-2) |
| 44.73 | 2.0260 | 2.4 | (0,6,1) |
| 44.80 | 2.0231 | 1.7 | (0,3,2) |
| 50.71 | 1.8003 | 19.7 | (1,-3,2) |
| 51.59 | 1.7717 | 16.1 | (1,-6,1) |
| 51.69 | 1.7683 | 18.5 | (1,3,2) |
| 52.92 | 1.7303 | 13.4 | (1,6,1) |
| 54.39 | 1.6868 | 17.1 | (1,-6,-1) |
| 54.49 | 1.6841 | 17.1 | (1,6,-1) |
| 55.44 | 1.6573 | 15.3 | (1,3,-2) |
| 55.69 | 1.6505 | 13.8 | (1,-3,-2) |
Energy Properties
Formation Energy/atom
-1.70143
eV/atom
Energy/atom
-4.51274
eV/atom
Energy above Hull
0.0177
eV/atom
Uncorrected Energy
-7.5326
eV/atom
Volume/atom
11.06
ų
c/a Ratio
1.4340
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.9928
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.025070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.611
Element Family
N/A
Solute Fraction
0.389
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.596
Family
F-rich Multi-Component
Matrix Element
F · 0.611
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849387
Reference Citation
The crystal structure and related material properties of Cu6OF11 were obtained from the Materials Project database (MP-ID: mp-849387, 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 3.19079291
_cell_length_b 13.70274985
_cell_length_c 4.57558502
_cell_angle_alpha 91.14804451
_cell_angle_beta 84.64664774
_cell_angle_gamma 90.96229600
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6OF11
_chemical_formula_sum 'Cu6 O1 F11'
_cell_volume 199.12167712
_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 0.01930052 0.00360103 0.01127065 1.0
Cu Cu1 1 -0.00044719 0.66613203 0.99604463 1.0
Cu Cu2 1 0.97959908 0.32827481 0.97863292 1.0
Cu Cu3 1 0.49602535 0.49808070 0.48658902 1.0
Cu Cu4 1 0.50275841 0.83445839 0.50357140 1.0
Cu Cu5 1 0.50543481 0.17433442 0.52484552 1.0
O O6 1 -0.00614311 0.22876610 0.71132226 1.0
F F7 1 0.02985548 0.56600518 0.69675721 1.0
F F8 1 0.03898539 0.90155952 0.71647730 1.0
F F9 1 0.52699511 0.26509493 0.20939204 1.0
F F10 1 0.52942741 0.59826442 0.19950997 1.0
F F11 1 0.54966008 0.93544985 0.21832761 1.0
F F12 1 0.48898383 0.06759629 0.80177633 1.0
F F13 1 0.43938593 0.39835635 0.77395852 1.0
F F14 1 0.46847164 0.73450790 0.79275447 1.0
F F15 1 -0.03135909 0.76643517 0.29471897 1.0
F F16 1 0.01095048 0.10260035 0.31433226 1.0
F F17 1 0.95211787 0.43048455 0.26971992 1.0
