Co3O5F

高熵材料 HEA 传统材料 TRA

MP-ID: mp-779014 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Co3O5F

MP-ID

mp-779014

Elements

Sites

Density

5.1551

g/cm³

Volume

177.68

Å³

Cell a

2.9111

Cell b

4.5144

Cell c

13.5385

α Angle

86.99

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
13.10	6.7599	2.9	(0,0,2)
20.44	4.3457	1.5	(0,1,1)
27.24	3.2743	100.0	(0,1,3)
28.74	3.1067	98.2	(0,1,-3)
36.75	2.4456	54.8	(1,1,0)
36.75	2.4453	55.3	(1,0,3)
37.89	2.3745	2.7	(0,1,5)
38.80	2.3209	2.0	(1,1,2)
40.00	2.2541	10.9	(0,2,0)
40.01	2.2533	9.9	(0,0,6)
41.51	2.1756	12.7	(1,1,3)
41.56	2.1728	1.4	(0,2,2)
42.56	2.1243	11.8	(1,1,-3)
43.96	2.0597	2.5	(0,2,3)
43.97	2.0593	2.4	(0,1,6)
45.14	2.0087	2.5	(1,1,4)
45.80	1.9812	1.6	(1,0,5)
45.95	1.9749	2.1	(0,2,-3)
45.96	1.9745	1.9	(0,1,-6)
47.28	1.9225	1.5	(0,2,4)
50.42	1.8101	1.1	(0,1,7)
51.44	1.7766	1.5	(1,2,1)
54.58	1.6814	27.6	(1,2,3)
54.59	1.6812	27.6	(1,1,6)

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Energy Properties

Formation Energy/atom

-1.18777

eV/atom

Energy/atom

-6.52717

eV/atom

Energy above Hull

0.0961

eV/atom

Uncorrected Energy

-5.5482

eV/atom

Volume/atom

9.87

Å³

c/a Ratio

4.6506

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.7653

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7950

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlsn aaaeagnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779014

Reference Citation

The crystal structure and related material properties of Co3O5F were obtained from the Materials Project database (MP-ID: mp-779014, 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_Co3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91112300
_cell_length_b   4.51436600
_cell_length_c   13.53853304
_cell_angle_alpha   86.99120248
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3O5F
_chemical_formula_sum   'Co6 O10 F2'
_cell_volume   177.67643741
_cell_formula_units_Z   2
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  0.02276700  0.34344000  1.0
  Co  Co2  1  0.00000000  0.97723300  0.65656000  1.0
  Co  Co3  1  0.50000000  0.47623000  0.15799000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.52377000  0.84201000  1.0
  O  O6  1  0.50000000  0.81999400  0.93778200  1.0
  O  O7  1  0.50000000  0.78288400  0.59515400  1.0
  O  O8  1  0.00000000  0.69187600  0.76971400  1.0
  O  O9  1  0.00000000  0.68696000  0.09933600  1.0
  O  O10  1  0.00000000  0.69689400  0.43654800  1.0
  O  O11  1  0.00000000  0.30310600  0.56345200  1.0
  O  O12  1  0.00000000  0.30812400  0.23028600  1.0
  O  O13  1  0.00000000  0.31304000  0.90066400  1.0
  O  O14  1  0.50000000  0.18000600  0.06221800  1.0
  O  O15  1  0.50000000  0.21711600  0.40484600  1.0
  F  F16  1  0.50000000  0.81245200  0.26989000  1.0
  F  F17  1  0.50000000  0.18754800  0.73011000  1.0

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