CoOF

高熵材料 HEA 传统材料 TRA

MP-ID: mp-776976 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-776976

Elements

Sites

Density

5.0261

g/cm³

Volume

248.26

Å³

Cell a

2.9628

Cell b

4.6046

Cell c

18.2330

α Angle

86.44

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
21.11	4.2086	1.1	(0,1,2)
22.20	4.0035	2.6	(0,1,-2)
23.55	3.7776	11.0	(0,1,3)
25.02	3.5585	4.8	(0,1,-3)
26.70	3.3384	100.0	(0,1,4)
28.45	3.1374	98.8	(0,1,-4)
30.37	2.9434	4.4	(0,1,5)
32.31	2.7708	4.3	(0,1,-5)
34.40	2.6068	1.3	(0,1,6)
36.07	2.4902	50.3	(1,1,0)
36.18	2.4827	62.1	(1,0,4)
36.25	2.4784	2.6	(1,1,1)
36.59	2.4561	5.1	(1,1,-1)
37.77	2.3816	1.5	(1,1,-2)
38.72	2.3254	1.1	(0,1,7)
39.21	2.2979	6.6	(0,2,0)
39.21	2.2975	1.0	(0,2,1)
39.62	2.2747	11.0	(0,0,8)
39.85	2.2624	2.7	(0,2,-1)
40.72	2.2160	16.5	(1,1,4)
41.14	2.1944	2.7	(0,2,3)
41.94	2.1541	11.0	(1,1,-4)
42.98	2.1043	1.0	(0,2,4)
43.27	2.0909	2.1	(0,1,8)

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Energy Properties

Formation Energy/atom

-1.58876

eV/atom

Energy/atom

-6.25408

eV/atom

Energy above Hull

0.1181

eV/atom

Uncorrected Energy

-5.3251

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

6.1540

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.4341

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (2)

aaabzkxp aaadxavw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776976

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-776976, 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   2.96278600
_cell_length_b   4.60459700
_cell_length_c   18.23301949
_cell_angle_alpha   86.44447575
_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   248.26400490
_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  0.00000000  0.00000000  1.0
  Co  Co1  1  0.00000000  0.93473600  0.24674900  1.0
  Co  Co2  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.06526400  0.75325100  1.0
  Co  Co4  1  0.50000000  0.39890400  0.12506800  1.0
  Co  Co5  1  0.50000000  0.47251300  0.37349800  1.0
  Co  Co6  1  0.50000000  0.52748700  0.62650200  1.0
  Co  Co7  1  0.50000000  0.60109600  0.87493200  1.0
  O  O8  1  0.50000000  0.84750700  0.94860500  1.0
  O  O9  1  0.00000000  0.70590000  0.57768300  1.0
  O  O10  1  0.00000000  0.76591400  0.82581100  1.0
  O  O11  1  0.00000000  0.65524000  0.32522100  1.0
  O  O12  1  0.00000000  0.23408600  0.17418900  1.0
  O  O13  1  0.00000000  0.29410000  0.42231700  1.0
  O  O14  1  0.00000000  0.34476000  0.67477900  1.0
  O  O15  1  0.50000000  0.15249300  0.05139500  1.0
  F  F16  1  0.50000000  0.71666300  0.19754400  1.0
  F  F17  1  0.50000000  0.79879300  0.45032800  1.0
  F  F18  1  0.50000000  0.85939600  0.70344400  1.0
  F  F19  1  0.00000000  0.62088700  0.07720400  1.0
  F  F20  1  0.00000000  0.37911300  0.92279600  1.0
  F  F21  1  0.50000000  0.14060400  0.29655600  1.0
  F  F22  1  0.50000000  0.20120700  0.54967200  1.0
  F  F23  1  0.50000000  0.28333700  0.80245600  1.0

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