Li10Fe3Co2Ni3O16

High-Entropy Materials HEA

MP-ID: mp-778201 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li10Fe3Co2Ni3O16

MP-ID

mp-778201

Elements

Sites

Density

4.4701

g/cm³

Volume

292.31

Å³

Cell a

5.8974

Cell b

5.9052

Cell c

9.6674

α Angle

90.31

β Angle

89.95

γ Angle

119.75

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
18.35	4.8336	100.0	(0,0,0,2)
19.55	4.5400	39.6	(0,1,-1,-1)
19.60	4.5285	39.6	(1,0,-1,-1)
19.64	4.5212	40.1	(1,0,-1,1)
19.64	4.5204	40.5	(1,-1,0,1)
19.64	4.5190	38.0	(0,1,-1,1)
19.70	4.5069	39.6	(1,-1,0,-1)
25.25	3.5269	10.7	(0,1,-1,-2)
25.31	3.5183	10.7	(1,0,-1,-2)
25.33	3.5160	11.8	(1,-1,0,2)
25.36	3.5114	12.5	(1,0,-1,2)
25.40	3.5073	13.4	(0,1,-1,2)
25.42	3.5033	10.2	(1,-1,0,-2)
32.74	2.7352	10.0	(0,1,-1,-3)
32.81	2.7297	9.4	(1,0,-1,-3)
32.81	2.7293	9.8	(1,-1,0,3)
32.87	2.7249	11.0	(1,0,-1,3)
32.91	2.7214	9.4	(0,1,-1,3)
32.93	2.7204	9.9	(1,-1,0,-3)
35.00	2.5635	13.4	(0,2,-2,0)
35.05	2.5602	14.4	(2,0,-2,0)
35.17	2.5520	16.1	(2,-2,0,0)
35.48	2.5305	19.6	(1,1,-2,-2)
35.54	2.5256	18.9	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-1.69857

eV/atom

Energy/atom

-6.26545

eV/atom

Energy above Hull

0.0936

eV/atom

Uncorrected Energy

-5.4225

eV/atom

Volume/atom

8.60

Å³

c/a Ratio

1.6393

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068420

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

1.8523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0794

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8138

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyzxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778201

Reference Citation

The crystal structure and related material properties of Li10Fe3Co2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-778201, 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_Li10Fe3Co2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89740700
_cell_length_b   5.90523095
_cell_length_c   9.66737510
_cell_angle_alpha   90.30553424
_cell_angle_beta   89.94610837
_cell_angle_gamma   119.74531695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Fe3Co2Ni3O16
_chemical_formula_sum   'Li10 Fe3 Co2 Ni3 O16'
_cell_volume   292.30686846
_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  0.80883700  0.19527700  0.55109100  1.0
  Li  Li1  1  0.40290300  0.20758100  0.55323700  1.0
  Li  Li2  1  0.68491100  0.35621800  0.78271600  1.0
  Li  Li3  1  0.80897600  0.62448900  0.55081100  1.0
  Li  Li4  1  0.19045300  0.80882400  0.05828300  1.0
  Li  Li5  1  0.20606000  0.41450000  0.05133300  1.0
  Li  Li6  1  0.35690800  0.68113700  0.28291900  1.0
  Li  Li7  1  0.62085200  0.81373600  0.04944000  1.0
  Li  Li8  1  0.01623500  0.02285000  0.98833200  1.0
  Li  Li9  1  0.01722000  0.01272700  0.48059300  1.0
  Fe  Fe10  1  0.18337900  0.35632000  0.78295200  1.0
  Fe  Fe11  1  0.18442700  0.84822400  0.78522800  1.0
  Fe  Fe12  1  0.35904700  0.18458800  0.28291700  1.0
  Co  Co13  1  0.35002900  0.68080600  0.52909200  1.0
  Co  Co14  1  0.68522400  0.35027700  0.03105800  1.0
  Ni  Ni15  1  0.84567000  0.18069200  0.28604800  1.0
  Ni  Ni16  1  0.84527200  0.67134200  0.28746800  1.0
  Ni  Ni17  1  0.67521200  0.84763500  0.78723700  1.0
  O  O18  1  0.01986100  0.01032000  0.18039900  1.0
  O  O19  1  0.01850500  0.01762000  0.67470600  1.0
  O  O20  1  0.52508200  0.04044400  0.15198900  1.0
  O  O21  1  0.35361100  0.18918500  0.90602600  1.0
  O  O22  1  0.52252300  0.49612100  0.15457300  1.0
  O  O23  1  0.67698100  0.34284500  0.40348700  1.0
  O  O24  1  0.85415000  0.19663100  0.91132700  1.0
  O  O25  1  0.98067500  0.49352000  0.15666400  1.0
  O  O26  1  0.19577500  0.35487400  0.41045300  1.0
  O  O27  1  0.85417800  0.68159100  0.91495700  1.0
  O  O28  1  0.03659200  0.52717400  0.65485200  1.0
  O  O29  1  0.49587700  0.52422100  0.65630300  1.0
  O  O30  1  0.33978200  0.68083600  0.90466500  1.0
  O  O31  1  0.19675100  0.84882100  0.40958000  1.0
  O  O32  1  0.49381800  0.98425600  0.65562100  1.0
  O  O33  1  0.67410600  0.84120500  0.41661800  1.0

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