Basic Information
Formula
Cu3OF5
MP-ID
mp-997504
Elements
3
Sites
18
Density
5.0633
g/cm³
Volume
197.84
ų
Cell a
7.5407
Å
Cell b
5.5351
Å
Cell c
5.3877
Å
α Angle
70.59
°
β Angle
107.76
°
γ Angle
106.40
°
Space Group
P-1
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 |
|---|---|---|---|
| 23.48 | 3.7889 | 2.3 | (1,1,0) |
| 26.66 | 3.3436 | 100.0 | (2,-1,-1) |
| 28.30 | 3.1537 | 82.6 | (0,1,-1) |
| 31.37 | 2.8515 | 1.1 | (1,-1,1) |
| 33.71 | 2.6585 | 37.5 | (2,1,0) |
| 34.58 | 2.5936 | 30.1 | (2,0,1) |
| 34.90 | 2.5711 | 29.8 | (0,2,1) |
| 35.85 | 2.5046 | 22.3 | (0,1,2) |
| 38.39 | 2.3447 | 7.7 | (3,0,0) |
| 39.17 | 2.3001 | 9.4 | (2,-2,0) |
| 39.37 | 2.2884 | 9.7 | (2,0,-2) |
| 39.87 | 2.2611 | 8.5 | (1,2,0) |
| 40.59 | 2.2227 | 5.6 | (1,-2,-2) |
| 41.47 | 2.1775 | 5.2 | (1,0,2) |
| 42.97 | 2.1051 | 1.8 | (3,-2,-1) |
| 43.11 | 2.0983 | 2.3 | (3,-1,-2) |
| 44.05 | 2.0558 | 1.1 | (0,2,-1) |
| 44.84 | 2.0213 | 2.6 | (0,1,-2) |
| 46.84 | 1.9396 | 2.4 | (1,2,-1) |
| 49.91 | 1.8272 | 1.7 | (2,-2,1) |
| 50.89 | 1.7943 | 17.8 | (4,0,-1) |
| 51.43 | 1.7767 | 14.8 | (4,-1,0) |
| 52.64 | 1.7386 | 1.5 | (1,-3,0) |
| 53.04 | 1.7267 | 11.6 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-1.61264
eV/atom
Energy/atom
-4.59247
eV/atom
Energy above Hull
0.0147
eV/atom
Uncorrected Energy
-7.5536
eV/atom
Volume/atom
10.99
ų
c/a Ratio
0.7145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9662
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.020050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.533
Family
F-rich Multi-Component
Matrix Element
F · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997504
Reference Citation
The crystal structure and related material properties of Cu3OF5 were obtained from the Materials Project database (MP-ID: mp-997504, 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_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54065713
_cell_length_b 5.53504728
_cell_length_c 5.38770919
_cell_angle_alpha 70.58667508
_cell_angle_beta 107.75736870
_cell_angle_gamma 106.39862776
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 197.84113011
_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 0.66250458 0.62335883 0.69395554 1.0
Cu Cu1 1 0.82022143 0.32311936 0.32084998 1.0
Cu Cu2 1 0.17977857 0.67688064 0.67915002 1.0
Cu Cu3 1 0.33749542 0.37664117 0.30604446 1.0
Cu Cu4 1 0.50000000 0.00000000 -0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 -0.00000000 1.0
O O6 1 0.65187647 0.33143025 0.98665328 1.0
O O7 1 0.34812353 0.66856975 0.01334672 1.0
F F8 1 0.99397327 0.76694784 0.79486534 1.0
F F9 1 0.72736403 0.87257192 0.91642783 1.0
F F10 1 0.65192047 0.91899167 0.38343541 1.0
F F11 1 0.98128043 0.28122275 0.67659225 1.0
F F12 1 0.64669216 0.42556048 0.44685166 1.0
F F13 1 0.35330784 0.57443952 0.55314834 1.0
F F14 1 0.01871957 0.71877725 0.32340775 1.0
F F15 1 0.34807953 0.08100833 0.61656459 1.0
F F16 1 0.27263597 0.12742808 0.08357217 1.0
F F17 1 0.00602673 0.23305216 0.20513466 1.0
