Basic Information
Formula
CuO2F
MP-ID
mp-997107
Elements
3
Sites
8
Density
4.2518
g/cm³
Volume
89.47
ų
Cell a
6.5133
Å
Cell b
6.5133
Å
Cell c
6.5133
Å
α Angle
152.40
°
β Angle
135.38
°
γ Angle
53.28
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 15.22 | 5.8219 | 8.5 | (1,1,-1) |
| 19.50 | 4.5518 | 100.0 | (0,1,-1) |
| 29.25 | 3.0532 | 92.7 | (1,2,-2) |
| 29.76 | 3.0024 | 33.8 | (1,0,-1) |
| 30.71 | 2.9110 | 9.6 | (2,2,-2) |
| 34.07 | 2.6312 | 28.6 | (1,-1,0) |
| 36.33 | 2.4727 | 10.8 | (1,-1,1) |
| 37.06 | 2.4258 | 44.5 | (2,1,-2) |
| 37.51 | 2.3977 | 43.4 | (2,0,-1) |
| 39.60 | 2.2759 | 17.6 | (0,2,-2) |
| 46.53 | 1.9520 | 55.3 | (3,1,-2) |
| 46.81 | 1.9406 | 1.0 | (3,3,-3) |
| 47.64 | 1.9087 | 17.7 | (2,-1,0) |
| 48.29 | 1.8846 | 25.1 | (1,3,-3) |
| 52.87 | 1.7316 | 33.3 | (3,0,-1) |
| 56.37 | 1.6322 | 5.1 | (1,-2,2) |
| 58.55 | 1.5766 | 11.5 | (3,4,-4) |
| 59.16 | 1.5618 | 24.9 | (4,2,-3) |
| 59.49 | 1.5538 | 16.7 | (1,-1,-1) |
| 60.66 | 1.5266 | 11.8 | (2,4,-4) |
| 61.07 | 1.5173 | 9.5 | (0,3,-3) |
| 63.24 | 1.4705 | 7.3 | (2,-1,-1) |
| 63.43 | 1.4665 | 10.4 | (4,3,-4) |
| 63.93 | 1.4562 | 25.8 | (2,-2,1) |
Energy Properties
Formation Energy/atom
-0.82430
eV/atom
Energy/atom
-4.80173
eV/atom
Energy above Hull
0.1210
eV/atom
Uncorrected Energy
-4.6057
eV/atom
Volume/atom
11.18
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5645
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.388
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997107
Reference Citation
The crystal structure and related material properties of CuO2F were obtained from the Materials Project database (MP-ID: mp-997107, 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_CuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51330377
_cell_length_b 6.51330377
_cell_length_c 6.51330377
_cell_angle_alpha 152.39798668
_cell_angle_beta 135.37794542
_cell_angle_gamma 53.27728138
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuO2F
_chemical_formula_sum 'Cu2 O4 F2'
_cell_volume 89.46957164
_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 0.94481200 0.35151000 0.59330200 1.0
Cu Cu1 1 0.24179100 0.64849000 0.59330200 1.0
O O2 1 0.82014800 0.55512400 0.26502500 1.0
O O3 1 0.70990100 0.44487600 0.26502500 1.0
O O4 1 0.20444500 0.94255900 0.26188600 1.0
O O5 1 0.31932800 0.05744100 0.26188600 1.0
F F6 1 0.17084100 0.24611400 0.92472700 1.0
F F7 1 0.67861400 0.75388600 0.92472700 1.0
