Basic Information
Formula
Co2O3F
MP-ID
mp-781605
Elements
3
Sites
24
Density
5.4423
g/cm³
Volume
225.62
ų
Cell a
5.2766
Å
Cell b
5.2766
Å
Cell c
9.6310
Å
α Angle
69.98
°
β Angle
69.98
°
γ Angle
67.39
°
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 |
|---|---|---|---|
| 28.06 | 3.1805 | 98.2 | (1,1,-1) |
| 29.49 | 3.0292 | 100.0 | (1,1,3) |
| 36.91 | 2.4354 | 61.4 | (1,-1,2) |
| 36.92 | 2.4346 | 61.3 | (2,0,1) |
| 41.13 | 2.1946 | 10.0 | (0,0,4) |
| 41.17 | 2.1925 | 10.0 | (2,2,2) |
| 41.95 | 2.1539 | 15.9 | (2,0,-1) |
| 42.18 | 2.1427 | 1.6 | (2,1,-1) |
| 42.97 | 2.1050 | 12.9 | (2,0,3) |
| 45.30 | 2.0019 | 1.5 | (1,1,-3) |
| 45.33 | 2.0007 | 1.5 | (2,2,0) |
| 47.21 | 1.9253 | 1.8 | (1,1,5) |
| 47.24 | 1.9243 | 1.9 | (2,2,4) |
| 49.23 | 1.8510 | 1.7 | (2,1,-2) |
| 55.62 | 1.6524 | 29.0 | (2,0,-3) |
| 55.64 | 1.6518 | 28.7 | (3,1,0) |
| 56.25 | 1.6353 | 1.1 | (3,2,1) |
| 57.27 | 1.6086 | 29.1 | (2,0,5) |
| 57.30 | 1.6080 | 29.0 | (3,1,4) |
| 58.00 | 1.5902 | 17.6 | (2,2,-2) |
| 61.19 | 1.5146 | 15.3 | (2,2,6) |
| 63.57 | 1.4637 | 17.5 | (2,-2,0) |
| 66.36 | 1.4086 | 5.3 | (1,1,-5) |
| 66.42 | 1.4075 | 5.3 | (3,3,1) |
Energy Properties
Formation Energy/atom
-1.28189
eV/atom
Energy/atom
-6.45278
eV/atom
Energy above Hull
0.1077
eV/atom
Uncorrected Energy
-5.4863
eV/atom
Volume/atom
9.40
ų
c/a Ratio
1.8252
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.3488
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.054730
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-781605
Reference Citation
The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-781605, 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 5.27656289
_cell_length_b 5.27656289
_cell_length_c 9.63096386
_cell_angle_alpha 69.98416897
_cell_angle_beta 69.98416897
_cell_angle_gamma 67.39038058
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2O3F
_chemical_formula_sum 'Co8 O12 F4'
_cell_volume 225.62062329
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.72713800 0.72713800 0.51476700 1.0
Co Co2 1 0.12128300 0.62856500 0.74963000 1.0
Co Co3 1 0.87871700 0.37143500 0.25037000 1.0
Co Co4 1 0.37143400 0.87871700 0.25037000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.27286200 0.27286200 0.48523300 1.0
Co Co7 1 0.62856500 0.12128300 0.74963000 1.0
O O8 1 0.70100300 0.20108000 0.90280400 1.0
O O9 1 0.29899700 0.79892000 0.09719600 1.0
O O10 1 0.04602400 0.54984100 0.59709600 1.0
O O11 1 0.79892000 0.29899700 0.09719600 1.0
O O12 1 0.73203800 0.73203800 0.84433600 1.0
O O13 1 0.51448900 0.51448900 0.65481800 1.0
O O14 1 0.26796200 0.26796200 0.15566400 1.0
O O15 1 0.45015900 0.95397600 0.40290400 1.0
O O16 1 0.95397600 0.45015900 0.40290400 1.0
O O17 1 0.20108000 0.70100300 0.90280400 1.0
O O18 1 0.54984100 0.04602400 0.59709600 1.0
O O19 1 0.48551100 0.48551100 0.34518200 1.0
F F20 1 0.78461800 0.78461800 0.14320300 1.0
F F21 1 0.95659700 0.95659700 0.36082800 1.0
F F22 1 0.21538200 0.21538200 0.85679700 1.0
F F23 1 0.04340300 0.04340300 0.63917200 1.0
