Basic Information
Formula
Co2OF3
MP-ID
mp-782656
Elements
3
Sites
24
Density
4.6262
g/cm³
Volume
274.03
ų
Cell a
5.6449
Å
Cell b
5.6449
Å
Cell c
9.0672
Å
α Angle
86.54
°
β Angle
86.54
°
γ Angle
72.01
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 21.18 | 4.1950 | 1.2 | (1,1,1) |
| 26.73 | 3.3353 | 96.9 | (1,1,2) |
| 26.87 | 3.3183 | 100.0 | (1,-1,0) |
| 32.43 | 2.7608 | 1.4 | (2,1,0) |
| 34.61 | 2.5918 | 53.0 | (2,1,-1) |
| 34.78 | 2.5796 | 49.6 | (1,0,-3) |
| 35.33 | 2.5408 | 1.4 | (2,0,-1) |
| 38.26 | 2.3524 | 17.0 | (2,0,2) |
| 39.58 | 2.2770 | 10.1 | (2,2,0) |
| 39.83 | 2.2633 | 14.5 | (2,0,-2) |
| 39.88 | 2.2605 | 8.5 | (0,0,4) |
| 40.43 | 2.2310 | 1.6 | (1,-1,3) |
| 42.90 | 2.1084 | 5.2 | (2,1,3) |
| 43.08 | 2.0997 | 5.2 | (2,-1,1) |
| 43.34 | 2.0878 | 1.6 | (1,1,4) |
| 46.07 | 1.9703 | 1.5 | (2,1,-3) |
| 46.29 | 1.9612 | 1.5 | (2,0,-3) |
| 51.73 | 1.7671 | 1.8 | (2,0,4) |
| 52.06 | 1.7566 | 1.5 | (3,2,0) |
| 52.34 | 1.7481 | 28.7 | (3,2,1) |
| 52.62 | 1.7394 | 30.2 | (3,0,-1) |
| 52.70 | 1.7369 | 26.5 | (1,0,5) |
| 52.74 | 1.7357 | 28.9 | (2,-1,-3) |
| 54.16 | 1.6935 | 3.0 | (2,1,-4) |
Energy Properties
Formation Energy/atom
-1.92405
eV/atom
Energy/atom
-6.08381
eV/atom
Energy above Hull
0.1000
eV/atom
Uncorrected Energy
-5.1923
eV/atom
Volume/atom
11.42
ų
c/a Ratio
1.6063
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
28.0000
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.102180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.816%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9458
smaller = more stable mixing
VEC
6.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-782656
Reference Citation
The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-782656, 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_Co2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64493839
_cell_length_b 5.64493839
_cell_length_c 9.06721260
_cell_angle_alpha 86.53705267
_cell_angle_beta 86.53705267
_cell_angle_gamma 72.00590845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2OF3
_chemical_formula_sum 'Co8 O4 F12'
_cell_volume 274.03064329
_cell_formula_units_Z 4
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
Co Co0 1 0.89303100 0.89303100 0.60246400 1.0
Co Co1 1 0.64162700 0.64162700 0.88253600 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.25565200 0.25565200 0.76789100 1.0
Co Co4 1 0.74434800 0.74434800 0.23210900 1.0
Co Co5 1 0.10696900 0.10696900 0.39753600 1.0
Co Co6 1 0.35837300 0.35837300 0.11746400 1.0
Co Co7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.78134500 0.21865500 0.50000000 1.0
O O9 1 0.22423000 0.22423000 0.96874600 1.0
O O10 1 0.77577000 0.77577000 0.03125400 1.0
O O11 1 0.21865500 0.78134500 0.50000000 1.0
F F12 1 0.94758000 0.56783900 0.73999600 1.0
F F13 1 0.56783900 0.94758000 0.73999600 1.0
F F14 1 0.47900100 0.47900100 0.73063700 1.0
F F15 1 0.96922800 0.96922800 0.23198000 1.0
F F16 1 0.72648100 0.72648100 0.46004100 1.0
F F17 1 0.27351900 0.27351900 0.53995900 1.0
F F18 1 0.03077200 0.03077200 0.76802000 1.0
F F19 1 0.52099900 0.52099900 0.26936300 1.0
F F20 1 0.69583800 0.30416200 0.00000000 1.0
F F21 1 0.43216100 0.05242000 0.26000400 1.0
F F22 1 0.05242000 0.43216100 0.26000400 1.0
F F23 1 0.30416200 0.69583800 0.00000000 1.0
