Fe5Co3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771307 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Fe5Co3O16

MP-ID

mp-771307

Elements

Sites

Density

4.6821

g/cm³

Volume

252.52

Å³

Cell a

5.6895

Cell b

5.6768

Cell c

9.0159

α Angle

90.26

β Angle

90.62

γ Angle

119.86

Space Group

Point Group

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
19.70	4.5074	100.0	(0,0,2)
20.39	4.3557	22.5	(1,0,-1)
20.46	4.3418	21.9	(0,1,-1)
20.54	4.3239	21.5	(1,-1,-1)
20.60	4.3110	20.0	(1,-1,1)
20.65	4.3009	20.5	(1,0,1)
20.66	4.3001	20.7	(0,1,1)
26.58	3.3530	7.2	(1,0,-2)
26.66	3.3436	7.0	(0,1,-2)
26.78	3.3288	7.1	(1,-1,-2)
26.88	3.3171	7.6	(1,-1,2)
26.97	3.3056	7.4	(0,1,2)
26.99	3.3031	7.4	(1,0,2)
34.72	2.5837	7.2	(1,0,-3)
34.80	2.5781	7.3	(0,1,-3)
34.94	2.5682	6.9	(1,-1,-3)
35.05	2.5602	6.7	(1,-1,3)
35.17	2.5519	6.7	(0,1,3)
35.20	2.5494	6.8	(1,0,3)
36.42	2.4669	7.1	(2,0,0)
36.50	2.4616	6.9	(0,2,0)
36.54	2.4591	6.7	(2,-2,0)
37.09	2.4242	10.6	(1,1,-2)
37.19	2.4173	10.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.13747

eV/atom

Energy/atom

-7.09238

eV/atom

Energy above Hull

0.1538

eV/atom

Uncorrected Energy

-5.9596

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.5847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.083160

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

0.8570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1254

J/mol·K

Ω Parameter

43.4243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.786%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7503

smaller = more stable mixing

VEC

5.458

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.104

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7801

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.477

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabzhjw aaaefxvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771307

Reference Citation

The crystal structure and related material properties of Fe5Co3O16 were obtained from the Materials Project database (MP-ID: mp-771307, 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_Fe5Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68952790
_cell_length_b   5.67684307
_cell_length_c   9.01590107
_cell_angle_alpha   90.26340956
_cell_angle_beta   90.61640717
_cell_angle_gamma   119.85583472
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Co3O16
_chemical_formula_sum   'Fe5 Co3 O16'
_cell_volume   252.52141997
_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  0.32567800  0.66076800  0.49363900  1.0
  Fe  Fe1  1  0.66770500  0.83311800  0.21415100  1.0
  Fe  Fe2  1  0.66051500  0.32622700  0.99514300  1.0
  Fe  Fe3  1  0.83443600  0.66825200  0.71213800  1.0
  Fe  Fe4  1  0.83396500  0.16779600  0.71253800  1.0
  Co  Co5  1  0.16877100  0.83295200  0.21100100  1.0
  Co  Co6  1  0.16928300  0.33585600  0.21113000  1.0
  Co  Co7  1  0.33595800  0.16771300  0.71123300  1.0
  O  O8  1  0.16118200  0.84273000  0.60269900  1.0
  O  O9  1  0.03989400  0.52066600  0.32593600  1.0
  O  O10  1  0.32972600  0.66369400  0.10266000  1.0
  O  O11  1  0.00785100  0.00467700  0.31869700  1.0
  O  O12  1  0.00666500  0.00380000  0.81962600  1.0
  O  O13  1  0.16090900  0.31987200  0.60638700  1.0
  O  O14  1  0.47624200  0.96349000  0.33174000  1.0
  O  O15  1  0.47680800  0.51282500  0.33184200  1.0
  O  O16  1  0.31761100  0.15874700  0.10559900  1.0
  O  O17  1  0.67692000  0.84236200  0.60401000  1.0
  O  O18  1  0.51799000  0.48072900  0.83103800  1.0
  O  O19  1  0.51809600  0.03953800  0.82917800  1.0
  O  O20  1  0.66448200  0.33277000  0.60290100  1.0
  O  O21  1  0.84228700  0.67637200  0.10452500  1.0
  O  O22  1  0.96408100  0.48070400  0.83306100  1.0
  O  O23  1  0.84294600  0.16454100  0.10484700  1.0

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