Fe2CoO6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-885521 · Space group: P321 (#150)

Materials Project API

Basic Information

Formula

Fe2CoO6

MP-ID

mp-885521

Elements

Sites

Density

4.9423

g/cm³

Volume

268.74

Å³

Cell a

8.3846

Cell b

8.3846

Cell c

4.4141

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P321

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.12	4.4141	2.3	(0,0,0,1)
23.59	3.7719	22.9	(1,0,-1,1)
29.38	3.0398	100.0	(2,-1,-1,1)
31.92	2.8040	27.0	(2,0,-2,1)
32.63	2.7445	2.1	(3,-1,-2,0)
37.15	2.4204	38.3	(3,0,-3,0)
38.63	2.3307	5.3	(3,-2,-1,1)
38.63	2.3307	10.6	(3,-1,-2,1)
40.89	2.2071	4.7	(0,0,0,2)
42.60	2.1223	7.3	(3,-3,0,1)
42.60	2.1223	14.7	(3,0,-3,1)
45.01	2.0139	1.8	(4,-1,-3,0)
48.05	1.8935	20.2	(4,-2,-2,1)
49.76	1.8322	1.0	(4,-1,-3,1)
53.26	1.7199	3.1	(3,-1,-2,2)
55.13	1.6658	1.3	(5,-2,-3,0)
56.42	1.6309	60.9	(3,0,-3,2)
59.29	1.5586	8.9	(5,-2,-3,1)
59.29	1.5586	4.4	(3,2,-5,1)
62.25	1.4914	15.9	(5,-1,-4,1)
62.42	1.4877	1.3	(4,-1,-3,2)
66.96	1.3974	13.9	(6,-3,-3,0)
66.96	1.3974	7.0	(3,3,-6,0)
67.46	1.3884	5.0	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-1.16770

eV/atom

Energy/atom

-7.14117

eV/atom

Energy above Hull

0.1382

eV/atom

Uncorrected Energy

-5.9998

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

0.5265

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9974

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

45.3959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7512

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefptw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-885521

Reference Citation

The crystal structure and related material properties of Fe2CoO6 were obtained from the Materials Project database (MP-ID: mp-885521, 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_Fe2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38455061
_cell_length_b   8.38455061
_cell_length_c   4.41412300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoO6
_chemical_formula_sum   'Fe6 Co3 O18'
_cell_volume   268.74142897
_cell_formula_units_Z   3
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
  Fe  Fe0  1  0.00000000  0.64346700  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.31147100  0.50000000  1.0
  Fe  Fe2  1  0.35653300  0.35653300  0.00000000  1.0
  Fe  Fe3  1  0.31147100  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.68852900  0.68852900  0.50000000  1.0
  Fe  Fe5  1  0.64346700  0.00000000  0.00000000  1.0
  Co  Co6  1  0.33333300  0.66666700  0.50439500  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co8  1  0.66666700  0.33333300  0.49560500  1.0
  O  O9  1  0.09598700  0.88271700  0.77354000  1.0
  O  O10  1  0.22375000  0.77336400  0.27158900  1.0
  O  O11  1  0.11832900  0.54224900  0.73503500  1.0
  O  O12  1  0.42392000  0.88167100  0.73503500  1.0
  O  O13  1  0.22663600  0.45038600  0.27158900  1.0
  O  O14  1  0.11728300  0.21327100  0.77354000  1.0
  O  O15  1  0.54961400  0.77625000  0.27158900  1.0
  O  O16  1  0.21327100  0.11728300  0.22646000  1.0
  O  O17  1  0.45775100  0.57608000  0.73503500  1.0
  O  O18  1  0.78672900  0.90401300  0.77354000  1.0
  O  O19  1  0.45038600  0.22663600  0.72841100  1.0
  O  O20  1  0.57608000  0.45775100  0.26496500  1.0
  O  O21  1  0.54224900  0.11832900  0.26496500  1.0
  O  O22  1  0.77625000  0.54961400  0.72841100  1.0
  O  O23  1  0.90401300  0.78672900  0.22646000  1.0
  O  O24  1  0.77336400  0.22375000  0.72841100  1.0
  O  O25  1  0.88167100  0.42392000  0.26496500  1.0
  O  O26  1  0.88271700  0.09598700  0.22646000  1.0

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