FeCo5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756471 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

FeCo5O12

MP-ID

mp-756471

Elements

Sites

Density

4.2698

g/cm³

Volume

210.98

Å³

Cell a

4.9716

Cell b

4.9716

Cell c

9.8689

α Angle

89.99

β Angle

89.99

γ Angle

120.12

Space Group

C2/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
17.98	4.9345	100.0	(0,0,0,2)
36.20	2.4811	6.1	(1,1,-2,0)
36.42	2.4672	4.0	(0,0,0,4)
37.30	2.4106	12.8	(2,-1,-1,1)
37.31	2.4104	12.6	(2,-1,-1,-1)
40.64	2.2202	2.8	(2,-1,-1,2)
40.64	2.2199	2.9	(2,-1,-1,-2)
40.70	2.2170	6.6	(1,1,-2,2)
40.71	2.2164	6.6	(1,1,-2,-2)
45.75	1.9834	12.5	(2,-1,-1,3)
45.75	1.9831	12.7	(2,-1,-1,-3)
52.28	1.7498	5.2	(1,1,-2,4)
52.30	1.7492	5.0	(1,1,-2,-4)
55.90	1.6448	1.0	(0,0,0,6)
59.83	1.5459	6.8	(2,-1,-1,5)
59.84	1.5456	7.3	(2,-1,-1,-5)
64.94	1.4361	3.7	(3,-3,0,0)
65.84	1.4186	6.3	(3,0,-3,1)
65.85	1.4184	6.3	(3,0,-3,-1)
67.99	1.3789	4.1	(3,-3,0,2)
68.42	1.3712	2.2	(1,1,-2,6)
68.45	1.3707	2.1	(1,1,-2,-6)
71.83	1.3142	2.1	(3,0,-3,3)
71.85	1.3139	2.1	(3,0,-3,-3)

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Energy Properties

Formation Energy/atom

-1.06205

eV/atom

Energy/atom

-6.81276

eV/atom

Energy above Hull

0.0687

eV/atom

Uncorrected Energy

-5.7744

eV/atom

Volume/atom

11.72

Å³

c/a Ratio

1.9851

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9981

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7867

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5406

J/mol·K

Ω Parameter

66.5693

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.592%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7394

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.062

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7161

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabuheg aaaeabet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756471

Reference Citation

The crystal structure and related material properties of FeCo5O12 were obtained from the Materials Project database (MP-ID: mp-756471, 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_FeCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97160400
_cell_length_b   4.97160400
_cell_length_c   9.86889165
_cell_angle_alpha   89.98962160
_cell_angle_beta   89.98962160
_cell_angle_gamma   120.12470503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo5O12
_chemical_formula_sum   'Fe1 Co5 O12'
_cell_volume   210.98176897
_cell_formula_units_Z   1
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  0.00000000  0.00000000  1.0
  Co  Co1  1  0.16668100  0.83331900  0.50000000  1.0
  Co  Co2  1  0.66664900  0.33335100  0.00000000  1.0
  Co  Co3  1  0.33335100  0.66664900  0.00000000  1.0
  Co  Co4  1  0.83331900  0.16668100  0.50000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.34409200  0.00001700  0.09758300  1.0
  O  O7  1  0.99998300  0.65590800  0.90241700  1.0
  O  O8  1  0.50002300  0.83329800  0.40539000  1.0
  O  O9  1  0.83329800  0.50002300  0.40539000  1.0
  O  O10  1  0.16670200  0.49997700  0.59461000  1.0
  O  O11  1  0.83335000  0.83335000  0.59465700  1.0
  O  O12  1  0.49997700  0.16670200  0.59461000  1.0
  O  O13  1  0.00001700  0.34409200  0.09758300  1.0
  O  O14  1  0.65588300  0.65588300  0.09758100  1.0
  O  O15  1  0.65590800  0.99998300  0.90241700  1.0
  O  O16  1  0.34411700  0.34411700  0.90241900  1.0
  O  O17  1  0.16665000  0.16665000  0.40534300  1.0

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