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Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778816 · Space group: C2 (#5)

Basic Information

Formula
Co2O3F
MP-ID
mp-778816
Elements
3
Sites
24
Density
5.3800
g/cm³
Volume
228.23
ų
Cell a
5.2941
Å
Cell b
5.2941
Å
Cell c
8.4861
Å
α Angle
89.10
°
β Angle
89.10
°
γ Angle
73.69
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.45 5.0808 1.5 (1,0,0)
28.11 3.1747 95.6 (1,-1,0)
29.51 3.0274 100.0 (1,1,2)
36.54 2.4588 63.0 (1,0,-3)
36.58 2.4563 63.0 (2,1,-1)
41.20 2.1909 19.2 (2,0,2)
41.65 2.1682 17.1 (2,0,-2)
42.62 2.1211 6.7 (0,0,4)
42.69 2.1179 6.7 (2,2,0)
44.10 2.0534 2.2 (2,-1,0)
45.39 1.9979 4.4 (2,-1,1)
45.50 1.9936 1.6 (2,-1,-1)
47.26 1.9234 3.7 (2,1,3)
49.21 1.8517 1.3 (2,-1,2)
55.42 1.6578 28.3 (2,-1,-3)
55.45 1.6571 28.3 (3,0,-1)
57.02 1.6152 29.4 (1,0,5)
57.10 1.6131 29.3 (3,2,1)
58.11 1.5874 16.3 (2,-2,0)
61.23 1.5137 15.4 (2,2,4)
62.59 1.4842 18.5 (2,2,-4)
66.51 1.4058 9.6 (3,-1,2)
68.70 1.3663 8.4 (3,1,4)
69.97 1.3445 11.7 (3,1,-4)
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Energy Properties

Formation Energy/atom
-1.29642
eV/atom
Energy/atom
-6.46730
eV/atom
Energy above Hull
0.0932
eV/atom
Uncorrected Energy
-5.5008
eV/atom
Volume/atom
9.51
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.1864
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.053390
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-778816
Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-778816, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29413587
_cell_length_b   5.29413587
_cell_length_c   8.48607876
_cell_angle_alpha   89.09836397
_cell_angle_beta   89.09836397
_cell_angle_gamma   73.69146634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   228.23248895
_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  0.89291000  0.85780900  0.62556000  1.0
  Co  Co1  1  0.62507700  0.62550600  0.87541600  1.0
  Co  Co2  1  0.48354000  0.51646000  0.50000000  1.0
  Co  Co3  1  0.22740200  0.27340600  0.74885300  1.0
  Co  Co4  1  0.72659400  0.77259800  0.25114700  1.0
  Co  Co5  1  0.14219100  0.10709000  0.37444000  1.0
  Co  Co6  1  0.37449400  0.37492300  0.12458400  1.0
  Co  Co7  1  0.03112000  0.96888000  0.00000000  1.0
  O  O8  1  0.94456700  0.55400600  0.75013600  1.0
  O  O9  1  0.22701000  0.21754500  0.97079600  1.0
  O  O10  1  0.46602000  0.47877400  0.72104700  1.0
  O  O11  1  0.97732900  0.96931100  0.22253600  1.0
  O  O12  1  0.71596300  0.72799700  0.47466600  1.0
  O  O13  1  0.27200300  0.28403700  0.52533500  1.0
  O  O14  1  0.03068900  0.02267100  0.77746400  1.0
  O  O15  1  0.78245500  0.77299000  0.02920400  1.0
  O  O16  1  0.52122600  0.53398000  0.27895300  1.0
  O  O17  1  0.20459500  0.79540500  0.50000000  1.0
  O  O18  1  0.44599400  0.05543300  0.24986400  1.0
  O  O19  1  0.30936900  0.69063100  0.00000000  1.0
  F  F20  1  0.54006700  0.96925700  0.74602300  1.0
  F  F21  1  0.80597500  0.19402500  0.50000000  1.0
  F  F22  1  0.72266800  0.27733200  0.00000000  1.0
  F  F23  1  0.03074300  0.45993300  0.25397700  1.0
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