CoOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850208 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-850208

Elements

Sites

Density

5.0504

g/cm³

Volume

247.07

Å³

Cell a

4.4917

Cell b

4.4917

Cell c

12.2461

α Angle

89.93

β Angle

89.93

γ Angle

90.15

Space Group

Point Group

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
28.06	3.1802	100.0	(1,-1,0)
28.13	3.1720	98.0	(1,1,0)
31.75	2.8186	1.1	(1,1,2)
31.79	2.8144	1.0	(1,1,-2)
35.46	2.5313	65.1	(1,0,4)
35.51	2.5283	64.7	(1,0,-4)
40.15	2.2459	16.5	(2,0,0)
40.92	2.2056	18.5	(1,-1,4)
40.93	2.2049	9.5	(1,1,4)
41.01	2.2009	9.4	(1,1,-4)
42.87	2.1094	1.1	(2,0,2)
42.91	2.1076	1.3	(2,0,-2)
45.09	2.0108	4.8	(2,-1,0)
45.19	2.0067	2.4	(2,1,0)
45.72	1.9844	1.6	(2,-1,1)
45.73	1.9841	1.7	(2,-1,-1)
47.59	1.9108	1.4	(2,-1,2)
47.61	1.9101	1.1	(2,-1,-2)
47.67	1.9079	4.8	(2,1,2)
47.72	1.9059	4.7	(2,1,-2)
54.59	1.6812	29.7	(2,-1,4)
54.62	1.6803	29.6	(2,-1,-4)
54.64	1.6796	27.9	(2,1,4)
54.74	1.6770	27.9	(2,1,-4)

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Energy Properties

Formation Energy/atom

-1.56425

eV/atom

Energy/atom

-6.22957

eV/atom

Energy above Hull

0.1426

eV/atom

Uncorrected Energy

-5.3006

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

2.7264

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.4886

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.111260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8904

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (3)

aaabzbpv aaadryft aaadxeie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850208

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-850208, 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_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49173199
_cell_length_b   4.49173199
_cell_length_c   12.24612207
_cell_angle_alpha   89.92674902
_cell_angle_beta   89.92674902
_cell_angle_gamma   90.14794174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoOF
_chemical_formula_sum   'Co8 O8 F8'
_cell_volume   247.07232059
_cell_formula_units_Z   8
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  0.02172500  0.03269500  0.62485400  1.0
  Co  Co1  1  0.96730500  0.97827500  0.37514600  1.0
  Co  Co2  1  0.01411200  0.04236900  0.12543500  1.0
  Co  Co3  1  0.95763100  0.98588800  0.87456500  1.0
  Co  Co4  1  0.46948900  0.53051100  0.50000000  1.0
  Co  Co5  1  0.51795400  0.48204600  0.00000000  1.0
  Co  Co6  1  0.51808300  0.47823500  0.24987200  1.0
  Co  Co7  1  0.52176500  0.48191700  0.75012800  1.0
  O  O8  1  0.80884800  0.19115200  0.00000000  1.0
  O  O9  1  0.81364700  0.18969000  0.25066900  1.0
  O  O10  1  0.81031000  0.18635300  0.74933100  1.0
  O  O11  1  0.67384800  0.68778300  0.37526000  1.0
  O  O12  1  0.69154600  0.67367000  0.87456600  1.0
  O  O13  1  0.31221700  0.32615200  0.62474000  1.0
  O  O14  1  0.32633000  0.30845400  0.12543400  1.0
  O  O15  1  0.17585200  0.82414800  0.50000000  1.0
  F  F16  1  0.77422400  0.22577600  0.50000000  1.0
  F  F17  1  0.71511900  0.72594300  0.62589200  1.0
  F  F18  1  0.72630000  0.71531500  0.12467600  1.0
  F  F19  1  0.27405700  0.28488100  0.37410800  1.0
  F  F20  1  0.28468500  0.27370000  0.87532400  1.0
  F  F21  1  0.20342200  0.79657800  0.00000000  1.0
  F  F22  1  0.21239000  0.79086000  0.24574100  1.0
  F  F23  1  0.20914000  0.78761000  0.75425900  1.0

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