Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777572 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-777572

Elements

Sites

Density

5.0970

g/cm³

Volume

301.13

Å³

Cell a

4.5411

Cell b

4.5411

Cell c

14.6551

α Angle

90.00

β Angle

90.00

γ Angle

94.85

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
19.62	4.5248	1.5	(1,0,0)
20.54	4.3235	1.1	(1,0,1)
26.66	3.3440	95.3	(1,-1,0)
29.06	3.0723	88.1	(1,1,0)
36.53	2.4600	100.0	(1,0,5)
39.85	2.2624	18.7	(2,0,0)
40.94	2.2042	15.2	(1,-1,5)
42.63	2.1207	11.0	(1,1,5)
43.17	2.0957	5.5	(2,-1,0)
43.63	2.0746	2.5	(2,-1,1)
44.99	2.0149	2.4	(2,-1,2)
46.36	1.9584	4.0	(2,1,0)
47.19	1.9259	1.5	(2,-1,3)
50.99	1.7910	1.5	(2,0,5)
53.77	1.7048	53.4	(2,-1,5)
54.91	1.6720	14.0	(2,-2,0)
56.51	1.6284	49.5	(2,1,5)
60.25	1.5362	13.6	(2,2,0)
63.33	1.4686	7.2	(3,-1,0)
63.48	1.4655	14.7	(0,0,10)
64.12	1.4523	2.1	(2,-2,5)
67.05	1.3959	7.6	(3,1,0)
70.11	1.3423	10.0	(1,-1,10)
70.18	1.3411	33.8	(3,0,5)

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Energy Properties

Formation Energy/atom

-1.27936

eV/atom

Energy/atom

-6.45025

eV/atom

Energy above Hull

0.1103

eV/atom

Uncorrected Energy

-5.4838

eV/atom

Volume/atom

10.04

Å³

c/a Ratio

3.2272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.4948

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061420

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

0.418

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzkzh aaadyvnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777572

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-777572, 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   4.54109306
_cell_length_b   4.54109306
_cell_length_c   14.65514400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.84965566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co10 O15 F5'
_cell_volume   301.12950768
_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  0.99578200  0.00421800  0.60002200  1.0
  Co  Co1  1  0.99578200  0.00421800  0.39997800  1.0
  Co  Co2  1  0.98596500  0.01403500  0.20010600  1.0
  Co  Co3  1  0.98591500  0.01408500  0.00000000  1.0
  Co  Co4  1  0.98596500  0.01403500  0.79989400  1.0
  Co  Co5  1  0.45838300  0.54161700  0.50000000  1.0
  Co  Co6  1  0.52412800  0.47587200  0.09866300  1.0
  Co  Co7  1  0.52705300  0.47294700  0.30148900  1.0
  Co  Co8  1  0.52705300  0.47294700  0.69851100  1.0
  Co  Co9  1  0.52412800  0.47587200  0.90133700  1.0
  O  O10  1  0.80913800  0.19086200  0.09402800  1.0
  O  O11  1  0.81273200  0.18726800  0.30266100  1.0
  O  O12  1  0.80913800  0.19086200  0.90597200  1.0
  O  O13  1  0.81273200  0.18726800  0.69733900  1.0
  O  O14  1  0.30303700  0.31165300  0.60072200  1.0
  O  O15  1  0.30303700  0.31165300  0.39927800  1.0
  O  O16  1  0.30361700  0.30540700  0.00000000  1.0
  O  O17  1  0.31243800  0.30208700  0.80056200  1.0
  O  O18  1  0.31243800  0.30208700  0.19943800  1.0
  O  O19  1  0.68834700  0.69696300  0.60072200  1.0
  O  O20  1  0.68834700  0.69696300  0.39927800  1.0
  O  O21  1  0.69791300  0.68756200  0.19943800  1.0
  O  O22  1  0.69459300  0.69638300  0.00000000  1.0
  O  O23  1  0.69791300  0.68756200  0.80056200  1.0
  O  O24  1  0.17647300  0.82352700  0.50000000  1.0
  F  F25  1  0.78724000  0.21276000  0.50000000  1.0
  F  F26  1  0.18797800  0.81202200  0.09505400  1.0
  F  F27  1  0.20237800  0.79762200  0.29683900  1.0
  F  F28  1  0.20237800  0.79762200  0.70316100  1.0
  F  F29  1  0.18797800  0.81202200  0.90494600  1.0

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