Li10Fe2Co3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-779007 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li10Fe2Co3Ni3O16

MP-ID

mp-779007

Elements

Sites

Density

4.5523

g/cm³

Volume

288.16

Å³

Cell a

5.8319

Cell b

5.9124

Cell c

9.5802

α Angle

90.84

β Angle

90.37

γ Angle

119.24

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
18.53	4.7890	100.0	(0,0,2)
19.38	4.5806	33.9	(0,1,-1)
19.63	4.5229	29.1	(1,0,-1)
19.72	4.5027	22.5	(0,1,1)
19.79	4.4861	29.4	(1,-1,1)
19.87	4.4693	25.5	(1,-1,-1)
19.89	4.4644	24.0	(1,0,1)
25.11	3.5459	8.7	(0,1,-2)
25.34	3.5149	9.7	(1,0,-2)
25.54	3.4878	9.1	(1,-1,2)
25.64	3.4741	7.5	(0,1,2)
25.66	3.4721	7.4	(1,-1,-2)
25.75	3.4602	7.9	(1,0,2)
32.68	2.7399	8.8	(0,1,-3)
32.88	2.7237	7.1	(1,0,-3)
33.10	2.7064	6.9	(1,-1,3)
33.24	2.6954	7.3	(1,-1,-3)
33.31	2.6901	6.6	(0,1,3)
33.37	2.6854	7.2	(1,0,3)
34.79	2.5789	11.3	(0,2,0)
35.23	2.5473	14.2	(1,1,-2)
35.28	2.5440	10.3	(2,0,0)
35.44	2.5326	11.4	(2,-2,0)
35.46	2.5313	13.8	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.65486

eV/atom

Energy/atom

-6.18242

eV/atom

Energy above Hull

0.1139

eV/atom

Uncorrected Energy

-5.3577

eV/atom

Volume/atom

8.48

Å³

c/a Ratio

1.6427

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072880

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

1.1447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0787

smaller = more stable mixing

VEC

4.324

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.462

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8138

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeflme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779007

Reference Citation

The crystal structure and related material properties of Li10Fe2Co3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-779007, 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_Li10Fe2Co3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83187600
_cell_length_b   5.91235601
_cell_length_c   9.58018738
_cell_angle_alpha   90.84411599
_cell_angle_beta   90.37280067
_cell_angle_gamma   119.24404975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Fe2Co3Ni3O16
_chemical_formula_sum   'Li10 Fe2 Co3 Ni3 O16'
_cell_volume   288.15811382
_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  0.19033100  0.81046900  0.05202500  1.0
  Li  Li1  1  0.81710700  0.62802800  0.54729700  1.0
  Li  Li2  1  0.62894600  0.81042600  0.05091500  1.0
  Li  Li3  1  0.34848400  0.67414100  0.26667600  1.0
  Li  Li4  1  0.01502800  0.99839100  0.47292800  1.0
  Li  Li5  1  0.41547200  0.22182000  0.54383800  1.0
  Li  Li6  1  0.68340300  0.35251600  0.76992000  1.0
  Li  Li7  1  0.21144900  0.41346500  0.04093800  1.0
  Li  Li8  1  0.82675900  0.20284000  0.55159300  1.0
  Li  Li9  1  0.00992300  0.01199200  0.97545900  1.0
  Fe  Fe10  1  0.66411600  0.31747700  0.02836900  1.0
  Fe  Fe11  1  0.33962900  0.66702400  0.52298700  1.0
  Co  Co12  1  0.83854500  0.65817000  0.28000600  1.0
  Co  Co13  1  0.17746300  0.84069300  0.77978800  1.0
  Co  Co14  1  0.67153600  0.84018800  0.78006800  1.0
  Ni  Ni15  1  0.17845000  0.34532200  0.77861400  1.0
  Ni  Ni16  1  0.34440600  0.16885000  0.27916300  1.0
  Ni  Ni17  1  0.84280300  0.16772100  0.28053000  1.0
  O  O18  1  0.99516900  0.97447400  0.17092800  1.0
  O  O19  1  0.99620700  0.98932900  0.67206500  1.0
  O  O20  1  0.16480300  0.81741800  0.39798000  1.0
  O  O21  1  0.84971400  0.68805500  0.89225900  1.0
  O  O22  1  0.52520600  0.49952800  0.15522100  1.0
  O  O23  1  0.49440100  0.98278900  0.66043100  1.0
  O  O24  1  0.98707600  0.49698900  0.15466600  1.0
  O  O25  1  0.68580900  0.35019100  0.39351700  1.0
  O  O26  1  0.03033000  0.52939600  0.66063100  1.0
  O  O27  1  0.67767600  0.82031300  0.40165500  1.0
  O  O28  1  0.35209000  0.69267600  0.89011300  1.0
  O  O29  1  0.33956900  0.16643100  0.89997200  1.0
  O  O30  1  0.51368900  0.01504800  0.15520800  1.0
  O  O31  1  0.51028800  0.52957400  0.66157600  1.0
  O  O32  1  0.18008700  0.33155700  0.41044200  1.0
  O  O33  1  0.83386900  0.16658600  0.89935900  1.0

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