Basic Information
Formula
CuO2F
MP-ID
mp-997044
Elements
3
Sites
8
Density
4.3848
g/cm³
Volume
86.76
ų
Cell a
3.1820
Å
Cell b
4.6241
Å
Cell c
5.8963
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmn2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.03 | 5.8963 | 4.4 | (0,0,1) |
| 24.46 | 3.6386 | 100.0 | (0,1,1) |
| 30.32 | 2.9481 | 7.2 | (0,0,2) |
| 31.96 | 2.8003 | 45.2 | (1,0,1) |
| 34.21 | 2.6213 | 19.2 | (1,1,0) |
| 36.13 | 2.4859 | 13.1 | (0,1,2) |
| 37.55 | 2.3953 | 29.2 | (1,1,1) |
| 38.96 | 2.3120 | 6.1 | (0,2,0) |
| 41.77 | 2.1626 | 5.6 | (1,0,2) |
| 41.97 | 2.1525 | 8.7 | (0,2,1) |
| 46.35 | 1.9590 | 39.1 | (1,1,2) |
| 50.14 | 1.8193 | 15.9 | (0,2,2) |
| 50.45 | 1.8088 | 6.8 | (0,1,3) |
| 51.24 | 1.7829 | 28.3 | (1,2,1) |
| 54.91 | 1.6722 | 5.8 | (1,0,3) |
| 57.97 | 1.5910 | 12.4 | (2,0,0) |
| 58.43 | 1.5794 | 4.3 | (1,2,2) |
| 58.71 | 1.5725 | 15.1 | (1,1,3) |
| 61.97 | 1.4975 | 6.9 | (0,2,3) |
| 62.26 | 1.4913 | 6.1 | (0,3,1) |
| 63.86 | 1.4577 | 12.2 | (2,1,1) |
| 66.59 | 1.4044 | 3.7 | (0,1,4) |
| 66.82 | 1.4001 | 1.7 | (2,0,2) |
| 67.52 | 1.3872 | 14.0 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.85679
eV/atom
Energy/atom
-4.83422
eV/atom
Energy above Hull
0.0885
eV/atom
Uncorrected Energy
-4.6382
eV/atom
Volume/atom
10.84
ų
c/a Ratio
1.8530
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0032
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.821%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7767
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997044
Reference Citation
The crystal structure and related material properties of CuO2F were obtained from the Materials Project database (MP-ID: mp-997044, 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 3.18199100
_cell_length_b 4.62407100
_cell_length_c 5.89627500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuO2F
_chemical_formula_sum 'Cu2 O4 F2'
_cell_volume 86.75632987
_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 0.00000000 0.67611600 0.79353600 1.0
Cu Cu1 1 0.50000000 0.17611600 0.20646400 1.0
O O2 1 0.00000000 0.99610900 0.38128300 1.0
O O3 1 0.50000000 0.49610900 0.61871700 1.0
O O4 1 0.50000000 0.52136200 0.39663300 1.0
O O5 1 0.00000000 0.02136200 0.60336700 1.0
F F6 1 0.00000000 0.35188300 0.01702800 1.0
F F7 1 0.50000000 0.85188300 0.98297200 1.0
