Basic Information
Formula
CoOF
MP-ID
mp-850208
Elements
3
Sites
24
Density
5.0504
g/cm³
Volume
247.07
ų
Cell a
4.4917
Å
Cell b
4.4917
Å
Cell c
12.2461
Å
α Angle
89.93
°
β Angle
89.93
°
γ Angle
90.15
°
Space Group
C2
Point Group
2
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 | 3.1802 | 100.0 | (1,-1,0) |
| 28.13 | 3.1720 | 98.0 | (1,1,0) |
| 31.75 | 2.8186 | 1.1 | (1,1,2) |
| 31.79 | 2.8144 | 1.0 | (1,1,-2) |
| 35.46 | 2.5313 | 65.1 | (1,0,4) |
| 35.51 | 2.5283 | 64.7 | (1,0,-4) |
| 40.15 | 2.2459 | 16.5 | (2,0,0) |
| 40.92 | 2.2056 | 18.5 | (1,-1,4) |
| 40.93 | 2.2049 | 9.5 | (1,1,4) |
| 41.01 | 2.2009 | 9.4 | (1,1,-4) |
| 42.87 | 2.1094 | 1.1 | (2,0,2) |
| 42.91 | 2.1076 | 1.3 | (2,0,-2) |
| 45.09 | 2.0108 | 4.8 | (2,-1,0) |
| 45.19 | 2.0067 | 2.4 | (2,1,0) |
| 45.72 | 1.9844 | 1.6 | (2,-1,1) |
| 45.73 | 1.9841 | 1.7 | (2,-1,-1) |
| 47.59 | 1.9108 | 1.4 | (2,-1,2) |
| 47.61 | 1.9101 | 1.1 | (2,-1,-2) |
| 47.67 | 1.9079 | 4.8 | (2,1,2) |
| 47.72 | 1.9059 | 4.7 | (2,1,-2) |
| 54.59 | 1.6812 | 29.7 | (2,-1,4) |
| 54.62 | 1.6803 | 29.6 | (2,-1,-4) |
| 54.64 | 1.6796 | 27.9 | (2,1,4) |
| 54.74 | 1.6770 | 27.9 | (2,1,-4) |
Energy Properties
Formation Energy/atom
-1.56425
eV/atom
Energy/atom
-6.22957
eV/atom
Energy above Hull
0.1426
eV/atom
Uncorrected Energy
-5.3006
eV/atom
Volume/atom
10.29
ų
c/a Ratio
2.7264
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
27.4886
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.111260
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.447%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8904
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
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850208
Reference Citation
The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-850208, 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_CoOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49173199
_cell_length_b 4.49173199
_cell_length_c 12.24612207
_cell_angle_alpha 89.92674902
_cell_angle_beta 89.92674902
_cell_angle_gamma 90.14794174
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoOF
_chemical_formula_sum 'Co8 O8 F8'
_cell_volume 247.07232059
_cell_formula_units_Z 8
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 0.02172500 0.03269500 0.62485400 1.0
Co Co1 1 0.96730500 0.97827500 0.37514600 1.0
Co Co2 1 0.01411200 0.04236900 0.12543500 1.0
Co Co3 1 0.95763100 0.98588800 0.87456500 1.0
Co Co4 1 0.46948900 0.53051100 0.50000000 1.0
Co Co5 1 0.51795400 0.48204600 0.00000000 1.0
Co Co6 1 0.51808300 0.47823500 0.24987200 1.0
Co Co7 1 0.52176500 0.48191700 0.75012800 1.0
O O8 1 0.80884800 0.19115200 0.00000000 1.0
O O9 1 0.81364700 0.18969000 0.25066900 1.0
O O10 1 0.81031000 0.18635300 0.74933100 1.0
O O11 1 0.67384800 0.68778300 0.37526000 1.0
O O12 1 0.69154600 0.67367000 0.87456600 1.0
O O13 1 0.31221700 0.32615200 0.62474000 1.0
O O14 1 0.32633000 0.30845400 0.12543400 1.0
O O15 1 0.17585200 0.82414800 0.50000000 1.0
F F16 1 0.77422400 0.22577600 0.50000000 1.0
F F17 1 0.71511900 0.72594300 0.62589200 1.0
F F18 1 0.72630000 0.71531500 0.12467600 1.0
F F19 1 0.27405700 0.28488100 0.37410800 1.0
F F20 1 0.28468500 0.27370000 0.87532400 1.0
F F21 1 0.20342200 0.79657800 0.00000000 1.0
F F22 1 0.21239000 0.79086000 0.24574100 1.0
F F23 1 0.20914000 0.78761000 0.75425900 1.0
