Li6Fe3Co3O16

High-Entropy Materials HEA

MP-ID: mp-772702 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Fe3Co3O16

MP-ID

mp-772702

Elements

Sites

Density

3.7878

g/cm³

Volume

281.44

Å³

Cell a

5.7209

Cell b

5.7501

Cell c

9.8380

α Angle

90.36

β Angle

90.31

γ Angle

119.58

Space Group

Point Group

Crystal System

Triclinic

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
17.74	5.0005	2.8	(0,1,0)
17.83	4.9752	2.7	(1,0,0)
17.90	4.9564	2.2	(1,-1,0)
18.03	4.9187	100.0	(0,0,2)
19.83	4.4764	6.1	(0,1,-1)
19.92	4.4573	6.1	(1,0,-1)
20.00	4.4392	6.8	(0,1,1)
20.06	4.4272	5.7	(1,-1,1)
20.06	4.4254	5.6	(1,-1,-1)
20.08	4.4224	6.9	(1,0,1)
25.59	3.4809	1.1	(1,0,2)
30.99	2.8859	1.1	(1,1,0)
31.11	2.8748	1.1	(1,-2,0)
31.27	2.8604	1.1	(2,-1,0)
32.50	2.7552	1.4	(0,1,-3)
32.56	2.7503	1.5	(1,0,-3)
32.74	2.7354	1.6	(1,-1,3)
32.75	2.7341	1.8	(1,-1,-3)
32.82	2.7292	1.6	(0,1,3)
32.86	2.7257	1.6	(1,0,3)
35.90	2.5018	2.5	(1,1,-2)
35.92	2.5003	1.5	(0,2,0)
36.09	2.4887	2.2	(1,-2,2)
36.11	2.4876	1.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.51516

eV/atom

Energy/atom

-6.42342

eV/atom

Energy above Hull

0.0875

eV/atom

Uncorrected Energy

-5.6136

eV/atom

Volume/atom

10.05

Å³

c/a Ratio

1.7196

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.1382

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3824

J/mol·K

Ω Parameter

1.2700

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0411

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.782

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8140

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefwxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772702

Reference Citation

The crystal structure and related material properties of Li6Fe3Co3O16 were obtained from the Materials Project database (MP-ID: mp-772702, 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_Li6Fe3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72094200
_cell_length_b   5.75005444
_cell_length_c   9.83798141
_cell_angle_alpha   90.36249696
_cell_angle_beta   90.30685304
_cell_angle_gamma   119.57701823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Fe3Co3O16
_chemical_formula_sum   'Li6 Fe3 Co3 O16'
_cell_volume   281.43760992
_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
  Li  Li0  1  0.33476300  0.67202400  0.49837900  1.0
  Li  Li1  1  0.32875800  0.66172800  0.11108500  1.0
  Li  Li2  1  0.01525100  0.01228800  0.99975300  1.0
  Li  Li3  1  0.01266100  0.00706000  0.50130600  1.0
  Li  Li4  1  0.66688100  0.33254500  0.00035800  1.0
  Li  Li5  1  0.66153000  0.32799600  0.61026600  1.0
  Fe  Fe6  1  0.66290200  0.83003900  0.78517300  1.0
  Fe  Fe7  1  0.82936500  0.16771300  0.28547000  1.0
  Fe  Fe8  1  0.82946700  0.66240100  0.28425600  1.0
  Co  Co9  1  0.16699200  0.33385800  0.78627600  1.0
  Co  Co10  1  0.17015400  0.83095300  0.78409400  1.0
  Co  Co11  1  0.33567200  0.16777700  0.28557600  1.0
  O  O12  1  0.15734800  0.31102200  0.38731900  1.0
  O  O13  1  0.02829500  0.51191300  0.68448300  1.0
  O  O14  1  0.30933500  0.65853000  0.89415900  1.0
  O  O15  1  0.02095300  0.00611300  0.68367500  1.0
  O  O16  1  0.00639800  0.02051800  0.18298500  1.0
  O  O17  1  0.16057400  0.85061500  0.38429800  1.0
  O  O18  1  0.47606300  0.51348700  0.68018200  1.0
  O  O19  1  0.47243800  0.96249300  0.68020200  1.0
  O  O20  1  0.31468300  0.15772600  0.88483000  1.0
  O  O21  1  0.69165000  0.85021400  0.38931500  1.0
  O  O22  1  0.51246900  0.03050100  0.18016700  1.0
  O  O23  1  0.50845800  0.47663500  0.18193300  1.0
  O  O24  1  0.66037400  0.31244800  0.39611800  1.0
  O  O25  1  0.84950300  0.15815400  0.88487000  1.0
  O  O26  1  0.96458300  0.47724200  0.17858300  1.0
  O  O27  1  0.85247900  0.69570500  0.88704700  1.0

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