Basic Information
Formula
Co2O3F
MP-ID
mp-778193
Elements
3
Sites
12
Density
5.4513
g/cm³
Volume
112.62
ų
Cell a
4.3653
Å
Cell b
4.3653
Å
Cell c
5.9156
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
92.44
°
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 |
|---|---|---|---|
| 28.32 | 3.1517 | 74.8 | (1,-1,0) |
| 29.58 | 3.0204 | 79.1 | (1,1,0) |
| 32.18 | 2.7816 | 1.6 | (1,-1,1) |
| 36.71 | 2.4479 | 100.0 | (1,0,2) |
| 41.41 | 2.1807 | 15.1 | (2,0,0) |
| 41.89 | 2.1568 | 13.3 | (1,-1,2) |
| 42.79 | 2.1133 | 10.5 | (1,1,2) |
| 44.27 | 2.0461 | 1.3 | (2,0,1) |
| 45.72 | 1.9845 | 1.9 | (2,-1,0) |
| 47.40 | 1.9181 | 2.9 | (2,1,0) |
| 48.38 | 1.8815 | 5.6 | (2,-1,1) |
| 55.78 | 1.6480 | 44.0 | (2,-1,2) |
| 57.24 | 1.6093 | 46.6 | (2,1,2) |
| 58.58 | 1.5759 | 13.2 | (2,-2,0) |
| 60.83 | 1.5228 | 1.4 | (2,-2,1) |
| 61.39 | 1.5102 | 12.1 | (2,2,0) |
| 62.84 | 1.4789 | 14.6 | (0,0,4) |
| 66.19 | 1.4118 | 1.9 | (3,0,1) |
| 66.89 | 1.3988 | 1.8 | (2,-1,3) |
| 66.98 | 1.3971 | 7.9 | (3,-1,0) |
| 68.95 | 1.3619 | 6.6 | (3,1,0) |
| 69.08 | 1.3597 | 1.9 | (3,-1,1) |
| 70.31 | 1.3388 | 9.1 | (1,-1,4) |
| 70.96 | 1.3282 | 10.6 | (1,1,4) |
Energy Properties
Formation Energy/atom
-1.24574
eV/atom
Energy/atom
-6.41662
eV/atom
Energy above Hull
0.1439
eV/atom
Uncorrected Energy
-5.4501
eV/atom
Volume/atom
9.39
ų
c/a Ratio
1.3551
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.0281
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.089040
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
1.0114
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
40.020%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8215
smaller = more stable mixing
VEC
5.833
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-778193
Reference Citation
The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-778193, 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_Co2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36530804
_cell_length_b 4.36530804
_cell_length_c 5.91556300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.43771572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2O3F
_chemical_formula_sum 'Co4 O6 F2'
_cell_volume 112.62444943
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.52480500 0.47519500 0.25000000 1.0
Co Co3 1 0.47519500 0.52480500 0.75000000 1.0
O O4 1 0.19145200 0.80854800 0.75000000 1.0
O O5 1 0.30563600 0.30563600 0.00000000 1.0
O O6 1 0.30563600 0.30563600 0.50000000 1.0
O O7 1 0.69436400 0.69436400 0.00000000 1.0
O O8 1 0.69436400 0.69436400 0.50000000 1.0
O O9 1 0.80854800 0.19145200 0.25000000 1.0
F F10 1 0.21963800 0.78036200 0.25000000 1.0
F F11 1 0.78036200 0.21963800 0.75000000 1.0
