Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850970 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-850970

Elements

Sites

Density

5.1111

g/cm³

Volume

240.24

Å³

Cell a

6.0784

Cell b

6.5512

Cell c

6.7555

α Angle

90.00

β Angle

63.26

γ Angle

90.00

Space Group

Cmce

Point Group

mmm

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
27.23	3.2756	100.0	(0,2,0)
29.61	3.0165	92.4	(0,0,2)
31.91	2.8046	2.0	(1,2,1)
31.91	2.8046	1.0	(1,2,0)
31.91	2.8045	1.0	(1,-2,0)
35.81	2.5076	33.3	(2,1,2)
35.81	2.5076	33.3	(2,-1,2)
35.81	2.5075	33.3	(2,1,0)
35.81	2.5075	33.3	(2,-1,0)
40.49	2.2279	9.6	(2,2,1)
40.49	2.2279	9.6	(2,-2,1)
40.66	2.2190	8.5	(0,2,-2)
40.66	2.2189	8.5	(0,2,2)
42.21	2.1410	7.4	(2,0,3)
42.21	2.1409	7.4	(2,0,-1)
44.73	2.0260	2.0	(1,3,1)
44.73	2.0260	2.0	(1,-3,1)
44.73	2.0259	2.0	(1,3,0)
44.73	2.0259	2.0	(1,-3,0)
47.28	1.9225	1.6	(0,1,-3)
47.28	1.9225	1.6	(0,1,3)
49.83	1.8301	1.5	(1,-3,2)
49.83	1.8301	1.5	(1,3,2)
49.83	1.8300	1.5	(1,3,-1)

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Energy Properties

Formation Energy/atom

-1.30628

eV/atom

Energy/atom

-6.47716

eV/atom

Energy above Hull

0.0833

eV/atom

Uncorrected Energy

-5.5107

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

1.1114

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

0.436

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzmkn aaadptam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850970

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-850970, 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   6.07837400
_cell_length_b   6.55114917
_cell_length_c   6.75550658
_cell_angle_alpha   90.00010529
_cell_angle_beta   63.26024325
_cell_angle_gamma   89.99989629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   240.23881284
_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  0.75038800  0.46456900  0.49925400  1.0
  Co  Co1  1  0.25038700  0.53542000  0.49925000  1.0
  Co  Co2  1  0.99968800  0.00002400  0.50060600  1.0
  Co  Co3  1  0.49969800  0.99998100  0.50061400  1.0
  Co  Co4  1  0.99961300  0.96456600  0.00074900  1.0
  Co  Co5  1  0.49961200  0.03544600  0.00074500  1.0
  Co  Co6  1  0.75030100  0.50001900  0.99938900  1.0
  Co  Co7  1  0.25031100  0.49997600  0.99939700  1.0
  O  O8  1  0.14625900  0.99976900  0.20735800  1.0
  O  O9  1  0.64626600  0.00021900  0.20735200  1.0
  O  O10  1  0.10372900  0.50023000  0.29266500  1.0
  O  O11  1  0.60372100  0.49978000  0.29267300  1.0
  O  O12  1  0.50111400  0.31926000  0.99771000  1.0
  O  O13  1  0.74888600  0.18072600  0.50229100  1.0
  O  O14  1  0.00111600  0.68075800  0.99771300  1.0
  O  O15  1  0.24888500  0.81925600  0.50228600  1.0
  O  O16  1  0.35328400  0.00018600  0.79350400  1.0
  O  O17  1  0.85329400  0.99980700  0.79350500  1.0
  O  O18  1  0.39671800  0.50019200  0.70646800  1.0
  O  O19  1  0.89672900  0.49981500  0.70646900  1.0
  F  F20  1  0.99925400  0.28166600  0.00165000  1.0
  F  F21  1  0.25074400  0.21832900  0.49835300  1.0
  F  F22  1  0.49926700  0.71833900  0.00162700  1.0
  F  F23  1  0.75073800  0.78166600  0.49837000  1.0

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