CoOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758859 · Space group: P4_12_12 (#92)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-758859

Elements

Sites

Density

5.1069

g/cm³

Volume

122.17

Å³

Cell a

4.4804

Cell b

4.4804

Cell c

6.0860

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_12_12

Point Group

422

Crystal System

Tetragonal

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
24.67	3.6081	1.5	(1,0,1)
28.17	3.1681	100.0	(1,1,0)
31.84	2.8102	2.1	(1,1,1)
35.67	2.5173	65.7	(1,0,2)
40.26	2.2402	8.1	(2,0,0)
41.13	2.1946	19.1	(1,1,2)
43.03	2.1023	1.9	(2,0,1)
45.26	2.0037	2.3	(2,1,0)
47.79	1.9032	10.3	(2,1,1)
54.86	1.6735	56.4	(2,1,2)
58.24	1.5841	16.1	(2,2,0)
60.38	1.5330	2.3	(2,2,1)
60.89	1.5215	10.5	(0,0,4)
64.22	1.4504	3.7	(3,0,1)
65.47	1.4256	3.5	(2,1,3)
65.93	1.4168	7.8	(3,1,0)
66.55	1.4051	1.1	(2,2,2)
67.93	1.3799	3.5	(3,1,1)
68.40	1.3715	13.2	(1,1,4)
70.20	1.3407	16.9	(3,0,2)
75.54	1.2586	3.0	(2,0,4)
76.26	1.2485	1.1	(2,2,3)
78.57	1.2175	1.1	(3,2,1)
79.73	1.2027	1.8	(3,0,3)

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Energy Properties

Formation Energy/atom

-1.55800

eV/atom

Energy/atom

-6.22332

eV/atom

Energy above Hull

0.1488

eV/atom

Uncorrected Energy

-5.2943

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.3584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9201

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.097570

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

0.415

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (4)

aaadmguw aaadvgfw aaadypgf aaaepkri

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758859

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-758859, 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   4.48037300
_cell_length_b   4.48037300
_cell_length_c   6.08598300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoOF
_chemical_formula_sum   'Co4 O4 F4'
_cell_volume   122.16845389
_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  0.47193600  0.47193600  0.00000000  1.0
  Co  Co1  1  0.52806400  0.52806400  0.50000000  1.0
  Co  Co2  1  0.02806400  0.97193600  0.25000000  1.0
  Co  Co3  1  0.97193600  0.02806400  0.75000000  1.0
  O  O4  1  0.68004300  0.31995700  0.75000000  1.0
  O  O5  1  0.81995700  0.81995700  0.50000000  1.0
  O  O6  1  0.18004300  0.18004300  0.00000000  1.0
  O  O7  1  0.31995700  0.68004300  0.25000000  1.0
  F  F8  1  0.72167000  0.27833000  0.25000000  1.0
  F  F9  1  0.77833000  0.77833000  0.00000000  1.0
  F  F10  1  0.22167000  0.22167000  0.50000000  1.0
  F  F11  1  0.27833000  0.72167000  0.75000000  1.0

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