Basic Information
Formula
CoOF
MP-ID
mp-776976
Elements
3
Sites
24
Density
5.0261
g/cm³
Volume
248.26
ų
Cell a
2.9628
Å
Cell b
4.6046
Å
Cell c
18.2330
Å
α Angle
86.44
°
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 |
|---|---|---|---|
| 21.11 | 4.2086 | 1.1 | (0,1,2) |
| 22.20 | 4.0035 | 2.6 | (0,1,-2) |
| 23.55 | 3.7776 | 11.0 | (0,1,3) |
| 25.02 | 3.5585 | 4.8 | (0,1,-3) |
| 26.70 | 3.3384 | 100.0 | (0,1,4) |
| 28.45 | 3.1374 | 98.8 | (0,1,-4) |
| 30.37 | 2.9434 | 4.4 | (0,1,5) |
| 32.31 | 2.7708 | 4.3 | (0,1,-5) |
| 34.40 | 2.6068 | 1.3 | (0,1,6) |
| 36.07 | 2.4902 | 50.3 | (1,1,0) |
| 36.18 | 2.4827 | 62.1 | (1,0,4) |
| 36.25 | 2.4784 | 2.6 | (1,1,1) |
| 36.59 | 2.4561 | 5.1 | (1,1,-1) |
| 37.77 | 2.3816 | 1.5 | (1,1,-2) |
| 38.72 | 2.3254 | 1.1 | (0,1,7) |
| 39.21 | 2.2979 | 6.6 | (0,2,0) |
| 39.21 | 2.2975 | 1.0 | (0,2,1) |
| 39.62 | 2.2747 | 11.0 | (0,0,8) |
| 39.85 | 2.2624 | 2.7 | (0,2,-1) |
| 40.72 | 2.2160 | 16.5 | (1,1,4) |
| 41.14 | 2.1944 | 2.7 | (0,2,3) |
| 41.94 | 2.1541 | 11.0 | (1,1,-4) |
| 42.98 | 2.1043 | 1.0 | (0,2,4) |
| 43.27 | 2.0909 | 2.1 | (0,1,8) |
Energy Properties
Formation Energy/atom
-1.58876
eV/atom
Energy/atom
-6.25408
eV/atom
Energy above Hull
0.1181
eV/atom
Uncorrected Energy
-5.3251
eV/atom
Volume/atom
10.34
ų
c/a Ratio
6.1540
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
24.4341
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.098420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.436
Family
Co-rich Multi-Component
Matrix Element
Co · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-776976
Reference Citation
The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-776976, 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 2.96278600
_cell_length_b 4.60459700
_cell_length_c 18.23301949
_cell_angle_alpha 86.44447575
_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 248.26400490
_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 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.93473600 0.24674900 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.06526400 0.75325100 1.0
Co Co4 1 0.50000000 0.39890400 0.12506800 1.0
Co Co5 1 0.50000000 0.47251300 0.37349800 1.0
Co Co6 1 0.50000000 0.52748700 0.62650200 1.0
Co Co7 1 0.50000000 0.60109600 0.87493200 1.0
O O8 1 0.50000000 0.84750700 0.94860500 1.0
O O9 1 0.00000000 0.70590000 0.57768300 1.0
O O10 1 0.00000000 0.76591400 0.82581100 1.0
O O11 1 0.00000000 0.65524000 0.32522100 1.0
O O12 1 0.00000000 0.23408600 0.17418900 1.0
O O13 1 0.00000000 0.29410000 0.42231700 1.0
O O14 1 0.00000000 0.34476000 0.67477900 1.0
O O15 1 0.50000000 0.15249300 0.05139500 1.0
F F16 1 0.50000000 0.71666300 0.19754400 1.0
F F17 1 0.50000000 0.79879300 0.45032800 1.0
F F18 1 0.50000000 0.85939600 0.70344400 1.0
F F19 1 0.00000000 0.62088700 0.07720400 1.0
F F20 1 0.00000000 0.37911300 0.92279600 1.0
F F21 1 0.50000000 0.14060400 0.29655600 1.0
F F22 1 0.50000000 0.20120700 0.54967200 1.0
F F23 1 0.50000000 0.28333700 0.80245600 1.0
