Basic Information
Formula
Co3OF5
MP-ID
mp-881063
Elements
3
Sites
18
Density
4.4954
g/cm³
Volume
212.61
ų
Cell a
5.6764
Å
Cell b
5.6781
Å
Cell c
7.4764
Å
α Angle
72.51
°
β Angle
72.67
°
γ Angle
71.68
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 26.41 | 3.3742 | 100.0 | (1,1,2) |
| 26.82 | 3.3241 | 92.4 | (1,-1,0) |
| 33.99 | 2.6377 | 27.9 | (1,0,-2) |
| 34.04 | 2.6335 | 28.2 | (0,1,-2) |
| 34.21 | 2.6213 | 25.9 | (2,1,0) |
| 34.22 | 2.6202 | 26.0 | (1,2,0) |
| 37.96 | 2.3702 | 8.2 | (0,2,2) |
| 38.04 | 2.3658 | 8.1 | (2,0,2) |
| 38.88 | 2.3162 | 8.8 | (0,0,3) |
| 39.24 | 2.2962 | 7.8 | (2,2,1) |
| 39.31 | 2.2917 | 9.4 | (2,0,-1) |
| 39.38 | 2.2882 | 9.2 | (0,2,-1) |
| 42.40 | 2.1320 | 3.6 | (1,2,3) |
| 42.45 | 2.1296 | 3.2 | (2,1,3) |
| 42.93 | 2.1067 | 2.8 | (1,-2,-1) |
| 42.98 | 2.1043 | 2.5 | (2,-1,1) |
| 51.50 | 1.7744 | 16.5 | (0,1,4) |
| 51.57 | 1.7722 | 16.7 | (1,0,4) |
| 51.95 | 1.7601 | 15.2 | (2,3,2) |
| 51.97 | 1.7595 | 15.3 | (3,2,2) |
| 52.08 | 1.7561 | 14.6 | (2,-1,-2) |
| 52.20 | 1.7524 | 15.1 | (1,-2,2) |
| 52.26 | 1.7503 | 13.8 | (3,0,0) |
| 52.30 | 1.7493 | 14.3 | (0,3,0) |
Energy Properties
Formation Energy/atom
-2.04099
eV/atom
Energy/atom
-6.03223
eV/atom
Energy above Hull
0.0888
eV/atom
Uncorrected Energy
-5.1532
eV/atom
Volume/atom
11.81
ų
c/a Ratio
1.3171
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
16.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.075250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.596%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9617
smaller = more stable mixing
VEC
6.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-881063
Reference Citation
The crystal structure and related material properties of Co3OF5 were obtained from the Materials Project database (MP-ID: mp-881063, 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_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67641900
_cell_length_b 5.67813855
_cell_length_c 7.47641172
_cell_angle_alpha 72.51273318
_cell_angle_beta 72.67313276
_cell_angle_gamma 71.67930234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 212.61404893
_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 0.65226600 0.66730800 0.83857600 1.0
Co Co1 1 0.66569100 0.67197000 0.33560500 1.0
Co Co2 1 0.31039500 0.31672400 0.66489200 1.0
Co Co3 1 0.33241400 0.34832600 0.16095300 1.0
Co Co4 1 0.00483900 0.00663500 0.50385100 1.0
Co Co5 1 0.03322900 0.97423900 0.99351900 1.0
O O6 1 0.11021400 0.11006800 0.70189100 1.0
O O7 1 0.29888300 0.70396600 0.00153000 1.0
F F8 1 0.36598800 0.97710500 0.32771700 1.0
F F9 1 0.02358200 0.63723200 0.66828100 1.0
F F10 1 0.54872700 0.54899300 0.63726400 1.0
F F11 1 0.90226100 0.90522900 0.29612100 1.0
F F12 1 0.23625900 0.23870200 0.96085900 1.0
F F13 1 0.42888800 0.43200600 0.37631200 1.0
F F14 1 0.76953000 0.77330900 0.03390400 1.0
F F15 1 0.96876600 0.36867800 0.33079000 1.0
F F16 1 0.63428200 0.02947600 0.66580700 1.0
F F17 1 0.71378700 0.29003600 0.00212800 1.0
