Basic Information
Formula
Co2OF3
MP-ID
mp-850485
Elements
3
Sites
24
Density
4.7037
g/cm³
Volume
269.52
ų
Cell a
7.1144
Å
Cell b
7.1144
Å
Cell c
6.8186
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
128.65
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 26.14 | 3.4093 | 92.7 | (0,0,2) |
| 27.83 | 3.2060 | 87.2 | (2,-2,0) |
| 34.87 | 2.5727 | 100.0 | (2,0,1) |
| 38.55 | 2.3356 | 16.7 | (2,-2,2) |
| 39.41 | 2.2864 | 15.8 | (1,1,2) |
| 40.60 | 2.2220 | 14.0 | (3,-1,0) |
| 42.18 | 2.1423 | 5.5 | (1,-1,3) |
| 44.42 | 2.0395 | 4.4 | (3,-3,1) |
| 51.98 | 1.7591 | 61.7 | (2,0,3) |
| 53.78 | 1.7047 | 18.9 | (0,0,4) |
| 53.91 | 1.7009 | 53.7 | (4,-2,1) |
| 57.49 | 1.6030 | 14.7 | (4,-4,0) |
| 60.03 | 1.5411 | 17.1 | (2,2,0) |
| 61.62 | 1.5051 | 10.6 | (2,-2,4) |
| 64.20 | 1.4507 | 7.9 | (4,-4,2) |
| 66.59 | 1.4043 | 10.9 | (2,2,2) |
| 67.38 | 1.3898 | 40.7 | (4,-2,3) |
| 67.42 | 1.3890 | 11.7 | (4,0,0) |
| 69.50 | 1.3525 | 1.2 | (3,-1,4) |
| 73.64 | 1.2863 | 5.7 | (4,0,2) |
| 76.08 | 1.2510 | 1.1 | (3,1,3) |
| 78.06 | 1.2242 | 5.7 | (2,0,5) |
| 82.62 | 1.1678 | 6.6 | (4,-4,4) |
| 82.73 | 1.1666 | 5.3 | (6,-4,1) |
Energy Properties
Formation Energy/atom
-1.59726
eV/atom
Energy/atom
-5.75702
eV/atom
Energy above Hull
0.4268
eV/atom
Uncorrected Energy
-4.8655
eV/atom
Volume/atom
11.23
ų
c/a Ratio
0.9584
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4560
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.005400
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-850485
Reference Citation
The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-850485, 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 7.11435886
_cell_length_b 7.11435886
_cell_length_c 6.81863400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.65260768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2OF3
_chemical_formula_sum 'Co8 O4 F12'
_cell_volume 269.51978389
_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 0.62496500 0.87485800 0.75000000 1.0
Co Co1 1 0.12514200 0.37503500 0.75000000 1.0
Co Co2 1 0.12568100 0.87431900 0.75000000 1.0
Co Co3 1 0.37567100 0.62432900 0.25000000 1.0
Co Co4 1 0.87431900 0.12568100 0.25000000 1.0
Co Co5 1 0.62432900 0.37567100 0.75000000 1.0
Co Co6 1 0.87485800 0.62496500 0.25000000 1.0
Co Co7 1 0.37503500 0.12514200 0.25000000 1.0
O O8 1 0.46971200 0.53028800 0.75000000 1.0
O O9 1 0.78001300 0.21998700 0.75000000 1.0
O O10 1 0.53028800 0.46971200 0.25000000 1.0
O O11 1 0.21998700 0.78001300 0.25000000 1.0
F F12 1 0.97384800 0.02615200 0.75000000 1.0
F F13 1 0.62508600 0.87482300 0.05125200 1.0
F F14 1 0.12517700 0.37491400 0.05125200 1.0
F F15 1 0.87482300 0.62508600 0.94874800 1.0
F F16 1 0.37491400 0.12517700 0.94874800 1.0
F F17 1 0.62508600 0.87482300 0.44874800 1.0
F F18 1 0.12517700 0.37491400 0.44874800 1.0
F F19 1 0.02615200 0.97384800 0.25000000 1.0
F F20 1 0.27678500 0.72321500 0.75000000 1.0
F F21 1 0.72321500 0.27678500 0.25000000 1.0
F F22 1 0.87482300 0.62508600 0.55125200 1.0
F F23 1 0.37491400 0.12517700 0.55125200 1.0
