Li10Cr2Fe3Co3O16

High-Entropy Materials HEA

MP-ID: mp-774310 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li10Cr2Fe3Co3O16

MP-ID

mp-774310

Elements

Sites

Density

4.2416

g/cm³

Volume

302.91

Å³

Cell a

5.9622

Cell b

5.9622

Cell c

9.8342

α Angle

89.85

β Angle

89.85

γ Angle

60.05

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
18.04	4.9171	100.0	(0,0,0,2)
19.40	4.5765	27.3	(1,1,-2,1)
19.40	4.5764	56.0	(1,0,-1,1)
19.42	4.5705	54.9	(1,0,-1,-1)
19.45	4.5648	28.8	(1,1,-2,-1)
24.97	3.5659	8.0	(1,1,-2,2)
24.98	3.5644	14.9	(1,0,-1,2)
25.02	3.5589	18.2	(1,0,-1,-2)
25.05	3.5549	9.0	(1,1,-2,-2)
32.31	2.7711	7.4	(1,1,-2,3)
32.32	2.7698	15.6	(1,0,-1,3)
32.37	2.7659	15.2	(1,0,-1,-3)
32.40	2.7634	8.5	(1,1,-2,-3)
34.73	2.5831	21.0	(2,0,-2,0)
34.76	2.5810	11.8	(2,2,-4,0)
35.16	2.5522	29.2	(2,1,-3,2)
35.19	2.5507	28.2	(1,-1,0,2)
35.25	2.5462	29.1	(2,1,-3,-2)
35.93	2.4993	37.4	(2,0,-2,1)
35.95	2.4984	17.8	(2,2,-4,1)
35.96	2.4974	37.5	(2,0,-2,-1)
36.00	2.4946	17.7	(2,2,-4,-1)
36.55	2.4585	18.1	(0,0,0,4)
39.38	2.2882	11.6	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.87941

eV/atom

Energy/atom

-6.71391

eV/atom

Energy above Hull

0.1010

eV/atom

Uncorrected Energy

-5.9294

eV/atom

Volume/atom

8.91

Å³

c/a Ratio

1.6494

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.7284

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098140

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

1.3097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8891

J/mol·K

Ω Parameter

1.1107

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0873

smaller = more stable mixing

VEC

4.029

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.914

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8138

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzivb aaaczwey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774310

Reference Citation

The crystal structure and related material properties of Li10Cr2Fe3Co3O16 were obtained from the Materials Project database (MP-ID: mp-774310, 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_Li10Cr2Fe3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96222388
_cell_length_b   5.96222388
_cell_length_c   9.83417506
_cell_angle_alpha   89.84653147
_cell_angle_beta   89.84653147
_cell_angle_gamma   60.05153994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Cr2Fe3Co3O16
_chemical_formula_sum   'Li10 Cr2 Fe3 Co3 O16'
_cell_volume   302.90634041
_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  0.38228600  0.79780100  0.04906600  1.0
  Li  Li1  1  0.79780100  0.38228600  0.04906600  1.0
  Li  Li2  1  0.65473500  0.65473500  0.26802300  1.0
  Li  Li3  1  0.99225000  0.99225000  0.97506300  1.0
  Li  Li4  1  0.98828200  0.98828200  0.47993000  1.0
  Li  Li5  1  0.79886000  0.79886000  0.04993000  1.0
  Li  Li6  1  0.18282300  0.18282300  0.55205000  1.0
  Li  Li7  1  0.59354100  0.19148800  0.54695100  1.0
  Li  Li8  1  0.19148800  0.59354100  0.54695100  1.0
  Li  Li9  1  0.32101700  0.32101700  0.76823200  1.0
  Cr  Cr10  1  0.32169000  0.32169000  0.02193100  1.0
  Cr  Cr11  1  0.65361800  0.65361800  0.52523500  1.0
  Fe  Fe12  1  0.82237500  0.82237500  0.77786800  1.0
  Fe  Fe13  1  0.15721200  0.64954600  0.27984200  1.0
  Fe  Fe14  1  0.64954600  0.15721200  0.27984200  1.0
  Co  Co15  1  0.33253500  0.81514100  0.78171000  1.0
  Co  Co16  1  0.15626600  0.15626600  0.28116100  1.0
  Co  Co17  1  0.81514100  0.33253500  0.78171000  1.0
  O  O18  1  0.32093400  0.81219100  0.40625100  1.0
  O  O19  1  0.50069500  0.50069500  0.65362400  1.0
  O  O20  1  0.66004100  0.66004100  0.89791100  1.0
  O  O21  1  0.50910400  0.96603800  0.65280000  1.0
  O  O22  1  0.99146000  0.99146000  0.67176300  1.0
  O  O23  1  0.98347500  0.98347500  0.16819600  1.0
  O  O24  1  0.81219100  0.32093400  0.40625100  1.0
  O  O25  1  0.96603800  0.50910400  0.65280000  1.0
  O  O26  1  0.15946600  0.15946600  0.90519600  1.0
  O  O27  1  0.82148000  0.82148000  0.39900800  1.0
  O  O28  1  0.01221400  0.48339300  0.15348300  1.0
  O  O29  1  0.48339300  0.01221400  0.15348300  1.0
  O  O30  1  0.32526500  0.32526500  0.39821100  1.0
  O  O31  1  0.15217900  0.65530400  0.90279400  1.0
  O  O32  1  0.47871800  0.47871800  0.15487600  1.0
  O  O33  1  0.65530400  0.15217900  0.90279400  1.0

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