CoOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-764080 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-764080

Elements

Sites

Density

4.9620

g/cm³

Volume

251.47

Å³

Cell a

2.9208

Cell b

4.6832

Cell c

18.3938

α Angle

88.21

β Angle

90.00

γ Angle

90.00

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
21.57	4.1196	3.2	(0,1,-2)
23.55	3.7771	19.8	(0,1,3)
24.28	3.6652	11.5	(0,1,-3)
26.76	3.3319	98.8	(0,1,4)
27.62	3.2296	100.0	(0,1,-4)
30.44	2.9363	10.2	(0,1,5)
31.40	2.8487	10.4	(0,1,-5)
34.48	2.6011	1.4	(0,1,6)
36.25	2.4779	48.4	(1,1,0)
36.45	2.4651	64.7	(1,0,4)
36.51	2.4611	5.7	(1,1,1)
36.67	2.4504	7.0	(1,1,-1)
37.43	2.4025	1.1	(1,1,2)
38.46	2.3404	5.1	(0,2,0)
38.63	2.3308	2.3	(0,2,1)
38.94	2.3127	4.3	(0,2,-1)
38.98	2.3105	2.7	(1,1,3)
39.20	2.2981	12.4	(0,0,8)
39.43	2.2852	1.0	(0,2,2)
39.45	2.2842	1.6	(1,1,-3)
40.84	2.2095	2.5	(0,2,3)
41.10	2.1963	12.3	(1,1,4)
41.69	2.1663	13.0	(1,1,-4)
41.74	2.1641	1.3	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.58279

eV/atom

Energy/atom

-6.24811

eV/atom

Energy above Hull

0.1240

eV/atom

Uncorrected Energy

-5.3191

eV/atom

Volume/atom

10.48

Å³

c/a Ratio

6.2976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.7307

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066530

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

0.432

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (3)

aaabzbrf aaadrpmd aaaefxky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764080

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-764080, 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_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92075500
_cell_length_b   4.68315900
_cell_length_c   18.39379242
_cell_angle_alpha   88.21411759
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoOF
_chemical_formula_sum   'Co8 O8 F8'
_cell_volume   251.47470747
_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  0.00000000  0.03078900  0.99947300  1.0
  Co  Co1  1  0.00000000  0.86666900  0.24806100  1.0
  Co  Co2  1  0.00000000  0.97958500  0.49951500  1.0
  Co  Co3  1  0.00000000  0.08367000  0.75335100  1.0
  Co  Co4  1  0.50000000  0.44563000  0.12706400  1.0
  Co  Co5  1  0.50000000  0.43166000  0.37170100  1.0
  Co  Co6  1  0.50000000  0.53104700  0.62561500  1.0
  Co  Co7  1  0.50000000  0.62604200  0.87568400  1.0
  O  O8  1  0.50000000  0.70970000  0.20109300  1.0
  O  O9  1  0.50000000  0.88554200  0.94848500  1.0
  O  O10  1  0.00000000  0.69987300  0.57726900  1.0
  O  O11  1  0.00000000  0.79521100  0.82979600  1.0
  O  O12  1  0.00000000  0.59443300  0.32154900  1.0
  O  O13  1  0.00000000  0.25981800  0.42140300  1.0
  O  O14  1  0.00000000  0.36267400  0.67480300  1.0
  O  O15  1  0.50000000  0.19471200  0.04819600  1.0
  F  F16  1  0.50000000  0.76889100  0.44996000  1.0
  F  F17  1  0.50000000  0.87409700  0.70388000  1.0
  F  F18  1  0.00000000  0.67181100  0.07585600  1.0
  F  F19  1  0.00000000  0.20208000  0.17655500  1.0
  F  F20  1  0.00000000  0.41587500  0.92310800  1.0
  F  F21  1  0.50000000  0.06691900  0.29599300  1.0
  F  F22  1  0.50000000  0.18977100  0.54814400  1.0
  F  F23  1  0.50000000  0.31350100  0.80344900  1.0

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