Co2O3F

高熵材料 HEA 传统材料 TRA

MP-ID: mp-776570 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-776570

Elements

Sites

Density

5.4141

g/cm³

Volume

226.79

Å³

Cell a

9.2352

Cell b

9.2352

Cell c

4.3770

α Angle

87.46

β Angle

87.46

γ Angle

37.46

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.19	3.1652	96.9	(2,2,1)
29.58	3.0204	100.0	(2,2,-1)
35.51	2.5278	1.6	(3,2,1)
36.62	2.4542	62.1	(1,-1,1)
36.63	2.4535	63.2	(3,1,0)
41.30	2.1861	10.0	(0,0,2)
41.34	2.1841	9.6	(4,4,0)
41.74	2.1640	16.7	(3,1,1)
42.73	2.1160	13.4	(3,1,-1)
43.66	2.0732	2.2	(4,3,1)
45.52	1.9927	1.5	(2,2,2)
45.55	1.9915	1.3	(4,4,1)
46.28	1.9619	1.8	(2,1,2)
47.36	1.9194	2.0	(2,2,-2)
47.39	1.9183	1.8	(4,4,-1)
50.60	1.8039	1.4	(3,2,2)
53.00	1.7277	1.3	(5,4,1)
55.56	1.6539	28.9	(3,1,2)
55.59	1.6533	29.2	(5,3,1)
57.17	1.6113	29.0	(3,1,-2)
57.19	1.6107	29.4	(5,3,-1)
58.30	1.5826	16.4	(4,4,2)
61.39	1.5102	15.4	(4,4,-2)
62.66	1.4827	18.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.28919

eV/atom

Energy/atom

-6.46007

eV/atom

Energy above Hull

0.1004

eV/atom

Uncorrected Energy

-5.4936

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

0.4740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3577

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

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

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (2)

aaabzknq aaaecjxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776570

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-776570, 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_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23514725
_cell_length_b   9.23514725
_cell_length_c   4.37704041
_cell_angle_alpha   87.45961499
_cell_angle_beta   87.45961499
_cell_angle_gamma   37.45895158
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   226.79494943
_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  0.61902500  0.61902500  0.47730100  1.0
  Co  Co1  1  0.13177000  0.13177000  0.52715300  1.0
  Co  Co2  1  0.86823000  0.86823000  0.47284700  1.0
  Co  Co3  1  0.38097500  0.38097500  0.52269900  1.0
  Co  Co4  1  0.25586800  0.74413200  0.00000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.74413200  0.25586800  0.00000000  1.0
  Co  Co7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.20201200  0.20201200  0.80731600  1.0
  O  O9  1  0.45194200  0.45194200  0.80547400  1.0
  O  O10  1  0.82633600  0.32414200  0.69298500  1.0
  O  O11  1  0.57809500  0.07533700  0.69417900  1.0
  O  O12  1  0.32414200  0.82633600  0.69298500  1.0
  O  O13  1  0.07533700  0.57809500  0.69417900  1.0
  O  O14  1  0.67585800  0.17366400  0.30701500  1.0
  O  O15  1  0.92466300  0.42190500  0.30582100  1.0
  O  O16  1  0.42190500  0.92466300  0.30582100  1.0
  O  O17  1  0.17366400  0.67585800  0.30701500  1.0
  O  O18  1  0.79798800  0.79798800  0.19268400  1.0
  O  O19  1  0.54805800  0.54805800  0.19452600  1.0
  F  F20  1  0.69492400  0.69492400  0.78390100  1.0
  F  F21  1  0.94826400  0.94826400  0.79964300  1.0
  F  F22  1  0.30507600  0.30507600  0.21609900  1.0
  F  F23  1  0.05173600  0.05173600  0.20035700  1.0

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