Basic Information
Formula
CoOF
MP-ID
mp-850935
Elements
3
Sites
24
Density
4.8908
g/cm³
Volume
255.14
ų
Cell a
2.8914
Å
Cell b
4.7396
Å
Cell c
18.7019
Å
α Angle
84.56
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 20.28 | 4.3792 | 1.2 | (0,1,2) |
| 21.91 | 4.0564 | 1.5 | (0,1,-2) |
| 22.57 | 3.9401 | 7.4 | (0,1,3) |
| 24.76 | 3.5955 | 1.9 | (0,1,-3) |
| 25.58 | 3.4826 | 100.0 | (0,1,4) |
| 28.18 | 3.1669 | 83.3 | (0,1,-4) |
| 29.11 | 3.0677 | 4.3 | (0,1,5) |
| 32.00 | 2.7970 | 3.0 | (0,1,-5) |
| 36.45 | 2.4653 | 42.7 | (1,1,0) |
| 36.53 | 2.4599 | 1.5 | (1,1,1) |
| 36.59 | 2.4561 | 47.8 | (1,0,4) |
| 37.02 | 2.4284 | 1.4 | (1,1,-1) |
| 37.27 | 2.4129 | 1.2 | (1,1,2) |
| 38.15 | 2.3591 | 7.0 | (0,2,0) |
| 38.62 | 2.3311 | 1.9 | (1,1,3) |
| 38.69 | 2.3272 | 10.1 | (0,0,8) |
| 38.93 | 2.3133 | 2.7 | (0,2,-1) |
| 40.55 | 2.2246 | 10.0 | (1,1,4) |
| 41.23 | 2.1896 | 3.8 | (0,2,4) |
| 41.61 | 2.1703 | 3.3 | (0,1,8) |
| 42.33 | 2.1353 | 13.0 | (1,1,-4) |
| 45.04 | 2.0129 | 1.5 | (0,1,-8) |
| 47.54 | 1.9126 | 2.0 | (0,2,-5) |
| 49.13 | 1.8544 | 4.1 | (1,1,7) |
Energy Properties
Formation Energy/atom
-1.42894
eV/atom
Energy/atom
-6.09426
eV/atom
Energy above Hull
0.2779
eV/atom
Uncorrected Energy
-5.1653
eV/atom
Volume/atom
10.63
ų
c/a Ratio
6.4682
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7192
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.002820
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-850935
Reference Citation
The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-850935, 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 2.89137300
_cell_length_b 4.73957800
_cell_length_c 18.70189334
_cell_angle_alpha 84.56415660
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoOF
_chemical_formula_sum 'Co8 O8 F8'
_cell_volume 255.13609267
_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 0.00000000 0.08890900 0.87695000 1.0
Co Co1 1 0.00000000 0.91109100 0.12305000 1.0
Co Co2 1 0.00000000 0.97844600 0.37379200 1.0
Co Co3 1 0.00000000 0.02155400 0.62620800 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.45274400 0.24541300 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.54725600 0.75458700 1.0
O O8 1 0.50000000 0.75927000 0.07798600 1.0
O O9 1 0.00000000 0.68162400 0.45189600 1.0
O O10 1 0.00000000 0.72793100 0.70481900 1.0
O O11 1 0.00000000 0.63012300 0.19766200 1.0
O O12 1 0.00000000 0.27206900 0.29518100 1.0
O O13 1 0.00000000 0.36987700 0.80233800 1.0
O O14 1 0.00000000 0.31837600 0.54810400 1.0
O O15 1 0.50000000 0.24073000 0.92201400 1.0
F F16 1 0.50000000 0.77854700 0.32561400 1.0
F F17 1 0.50000000 0.82389100 0.57743800 1.0
F F18 1 0.50000000 0.90033600 0.82953600 1.0
F F19 1 0.00000000 0.74834600 0.94833400 1.0
F F20 1 0.00000000 0.25165400 0.05166600 1.0
F F21 1 0.50000000 0.09966400 0.17046400 1.0
F F22 1 0.50000000 0.17610900 0.42256200 1.0
F F23 1 0.50000000 0.22145300 0.67438600 1.0
