Li10Fe5Co3O16

High-Entropy Materials HEA

MP-ID: mp-759769 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li10Fe5Co3O16

MP-ID

mp-759769

Elements

Sites

Density

4.4289

g/cm³

Volume

292.98

Å³

Cell a

5.8995

Cell b

5.8995

Cell c

9.7290

α Angle

89.96

β Angle

89.96

γ Angle

59.91

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
18.24	4.8645	100.0	(0,0,0,2)
19.61	4.5263	23.8	(1,1,-2,1)
19.63	4.5235	32.7	(1,1,-2,-1)
19.64	4.5209	49.7	(1,0,-1,1)
19.64	4.5195	58.5	(1,0,-1,-1)
25.26	3.5251	8.1	(1,1,-2,2)
25.28	3.5224	7.9	(1,1,-2,-2)
25.29	3.5222	18.6	(1,0,-1,2)
25.30	3.5209	16.4	(1,0,-1,-2)
32.69	2.7393	8.3	(1,1,-2,3)
32.71	2.7378	16.1	(1,0,-1,3)
32.71	2.7374	9.2	(1,1,-2,-3)
32.72	2.7368	17.0	(1,0,-1,-3)
35.11	2.5557	10.6	(2,2,-4,0)
35.16	2.5523	22.3	(2,0,-2,0)
35.58	2.5230	32.4	(2,1,-3,2)
35.61	2.5215	29.5	(2,1,-3,-2)
35.63	2.5198	31.3	(1,-1,0,2)
36.34	2.4723	18.0	(2,2,-4,1)
36.35	2.4714	19.9	(2,2,-4,-1)
36.39	2.4690	34.8	(2,0,-2,1)
36.40	2.4685	34.7	(2,0,-2,-1)
36.96	2.4322	19.3	(0,0,0,4)
39.83	2.2632	9.8	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.72489

eV/atom

Energy/atom

-6.48980

eV/atom

Energy above Hull

0.1463

eV/atom

Uncorrected Energy

-5.6902

eV/atom

Volume/atom

8.62

Å³

c/a Ratio

1.6491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.7148

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.087770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0663

J/mol·K

Ω Parameter

1.6337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0818

smaller = more stable mixing

VEC

4.147

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8734

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyuvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759769

Reference Citation

The crystal structure and related material properties of Li10Fe5Co3O16 were obtained from the Materials Project database (MP-ID: mp-759769, 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_Li10Fe5Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89948414
_cell_length_b   5.89948414
_cell_length_c   9.72895381
_cell_angle_alpha   89.96227240
_cell_angle_beta   89.96227240
_cell_angle_gamma   59.91191719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Fe5Co3O16
_chemical_formula_sum   'Li10 Fe5 Co3 O16'
_cell_volume   292.98040043
_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  0.38352800  0.80638400  0.94548500  1.0
  Li  Li1  1  0.80638400  0.38352800  0.94548500  1.0
  Li  Li2  1  0.80285400  0.80285400  0.94621400  1.0
  Li  Li3  1  0.66934900  0.66934900  0.72393200  1.0
  Li  Li4  1  0.00152300  0.00152300  0.02158200  1.0
  Li  Li5  1  0.00441500  0.00441500  0.51451000  1.0
  Li  Li6  1  0.19428500  0.19428500  0.44663700  1.0
  Li  Li7  1  0.60986100  0.18613900  0.44287800  1.0
  Li  Li8  1  0.33048000  0.33048000  0.22378400  1.0
  Li  Li9  1  0.18613900  0.60986100  0.44287800  1.0
  Fe  Fe10  1  0.66307100  0.66307100  0.47069300  1.0
  Fe  Fe11  1  0.33565700  0.33565700  0.97350900  1.0
  Fe  Fe12  1  0.82528100  0.82528100  0.21622900  1.0
  Fe  Fe13  1  0.16766500  0.66506500  0.71577800  1.0
  Fe  Fe14  1  0.66506500  0.16766500  0.71577800  1.0
  Co  Co15  1  0.33524500  0.83065000  0.21148400  1.0
  Co  Co16  1  0.17115300  0.17115300  0.71225300  1.0
  Co  Co17  1  0.83065000  0.33524500  0.21148400  1.0
  O  O18  1  0.33184200  0.84588700  0.59233600  1.0
  O  O19  1  0.50973500  0.50973500  0.32825800  1.0
  O  O20  1  0.65827000  0.65827000  0.10101100  1.0
  O  O21  1  0.49725800  0.98039900  0.33265000  1.0
  O  O22  1  0.84588700  0.33184200  0.59233600  1.0
  O  O23  1  0.01135500  0.01135500  0.82759300  1.0
  O  O24  1  0.00570800  0.00570800  0.31870400  1.0
  O  O25  1  0.98039900  0.49725800  0.33265000  1.0
  O  O26  1  0.16377900  0.16377900  0.10012600  1.0
  O  O27  1  0.83755900  0.83755900  0.58362300  1.0
  O  O28  1  0.01632000  0.48764500  0.83489700  1.0
  O  O29  1  0.48764500  0.01632000  0.83489700  1.0
  O  O30  1  0.33007000  0.33007000  0.59233800  1.0
  O  O31  1  0.17037300  0.67055400  0.09457300  1.0
  O  O32  1  0.49458300  0.49458300  0.83865500  1.0
  O  O33  1  0.67055400  0.17037300  0.09457300  1.0

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