Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780324 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-780324

Elements

Sites

Density

5.4372

g/cm³

Volume

282.29

Å³

Cell a

4.3761

Cell b

4.3761

Cell c

14.7551

α Angle

90.00

β Angle

90.00

γ Angle

92.53

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
28.22	3.1621	76.0	(1,-1,0)
29.53	3.0252	80.1	(1,1,0)
36.74	2.4459	100.0	(1,0,5)
41.30	2.1859	15.4	(2,0,0)
41.87	2.1574	13.3	(1,-1,5)
42.81	2.1124	10.5	(1,1,5)
45.57	1.9907	2.3	(2,-1,0)
47.30	1.9219	3.3	(2,-1,2)
47.31	1.9215	3.0	(2,1,0)
49.39	1.8453	1.6	(2,-1,3)
55.70	1.6503	44.9	(2,-1,5)
57.21	1.6102	46.9	(2,1,5)
58.37	1.5810	13.3	(2,-2,0)
61.28	1.5126	12.3	(2,2,0)
63.00	1.4755	14.5	(0,0,10)
66.76	1.4012	8.0	(3,-1,0)
68.80	1.3645	6.7	(3,1,0)
69.79	1.3476	1.1	(3,-1,3)
70.42	1.3371	9.2	(1,-1,10)
71.09	1.3262	10.6	(1,1,10)
72.31	1.3066	29.0	(3,0,5)
78.15	1.2230	5.5	(2,0,10)
84.95	1.1417	3.7	(3,-2,5)
88.74	1.1025	5.5	(3,2,5)

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Energy Properties

Formation Energy/atom

-1.29417

eV/atom

Energy/atom

-6.46505

eV/atom

Energy above Hull

0.0955

eV/atom

Uncorrected Energy

-5.4986

eV/atom

Volume/atom

9.41

Å³

c/a Ratio

3.3717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056700

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.428

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaabzmaw aaadrqqf aaaeftnk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780324

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-780324, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37610455
_cell_length_b   4.37610455
_cell_length_c   14.75506400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.53426695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co10 O15 F5'
_cell_volume   282.28740961
_cell_formula_units_Z   5
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  0.99852700  0.00147300  0.80022100  1.0
  Co  Co1  1  0.99882600  0.00117400  0.59998400  1.0
  Co  Co2  1  0.99882600  0.00117400  0.40001600  1.0
  Co  Co3  1  0.99852700  0.00147300  0.19977900  1.0
  Co  Co4  1  0.98794600  0.01205400  0.00000000  1.0
  Co  Co5  1  0.47320800  0.52679200  0.70016000  1.0
  Co  Co6  1  0.47320800  0.52679200  0.29984000  1.0
  Co  Co7  1  0.52433200  0.47566800  0.50000000  1.0
  Co  Co8  1  0.52243200  0.47756800  0.89988100  1.0
  Co  Co9  1  0.52243200  0.47756800  0.10011900  1.0
  O  O10  1  0.80784000  0.19216000  0.50000000  1.0
  O  O11  1  0.80441000  0.19559000  0.10086000  1.0
  O  O12  1  0.80441000  0.19559000  0.89914000  1.0
  O  O13  1  0.30278700  0.31044600  0.80016200  1.0
  O  O14  1  0.30536100  0.30637000  0.60003800  1.0
  O  O15  1  0.30278700  0.31044600  0.19983800  1.0
  O  O16  1  0.31453500  0.29428000  0.00000000  1.0
  O  O17  1  0.30536100  0.30637000  0.39996200  1.0
  O  O18  1  0.68955400  0.69721300  0.80016200  1.0
  O  O19  1  0.69363000  0.69463900  0.60003800  1.0
  O  O20  1  0.69363000  0.69463900  0.39996200  1.0
  O  O21  1  0.68955400  0.69721300  0.19983800  1.0
  O  O22  1  0.70572000  0.68546500  0.00000000  1.0
  O  O23  1  0.19059200  0.80940800  0.70008000  1.0
  O  O24  1  0.19059200  0.80940800  0.29992000  1.0
  F  F25  1  0.77973100  0.22026900  0.70049200  1.0
  F  F26  1  0.77973100  0.22026900  0.29950800  1.0
  F  F27  1  0.21854900  0.78145100  0.50000000  1.0
  F  F28  1  0.21148100  0.78851900  0.90279100  1.0
  F  F29  1  0.21148100  0.78851900  0.09720900  1.0

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