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Li4Fe3Co2Ni3O16

High-Entropy Materials HEA

MP-ID: mp-753758 · Space group: Cm (#8)

Basic Information

Formula
Li4Fe3Co2Ni3O16
MP-ID
mp-753758
Elements
5
Sites
28
Density
4.5402
g/cm³
Volume
272.56
ų
Cell a
5.8132
Å
Cell b
5.8132
Å
Cell c
9.2884
Å
α Angle
89.75
°
β Angle
89.75
°
γ Angle
60.27
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.11 4.6441 100.0 (0,0,0,2)
20.00 4.4400 68.7 (1,0,-1,1)
20.04 4.4308 38.3 (1,1,-2,1)
20.04 4.4305 63.9 (1,0,-1,-1)
20.13 4.4119 31.3 (1,1,-2,-1)
26.04 3.4221 20.5 (1,0,-1,2)
26.05 3.4201 10.9 (1,1,-2,2)
26.11 3.4134 22.4 (1,0,-1,-2)
26.19 3.4027 9.7 (1,1,-2,-2)
33.93 2.6423 10.7 (1,1,-2,3)
33.93 2.6423 22.3 (1,0,-1,3)
34.01 2.6362 21.7 (1,0,-1,-3)
34.09 2.6303 11.0 (1,1,-2,-3)
35.57 2.5240 20.0 (2,0,-2,0)
35.72 2.5137 10.6 (2,2,-4,0)
36.36 2.4710 32.2 (1,-1,0,2)
36.39 2.4687 28.7 (2,1,-3,2)
36.54 2.4589 35.2 (2,1,-3,-2)
36.88 2.4372 35.7 (2,0,-2,1)
36.93 2.4341 36.1 (2,0,-2,-1)
37.00 2.4296 17.6 (2,2,-4,1)
37.10 2.4233 16.2 (2,2,-4,-1)
38.78 2.3221 14.8 (0,0,0,4)
40.64 2.2200 23.6 (2,0,-2,2)
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Energy Properties

Formation Energy/atom
-1.20813
eV/atom
Energy/atom
-6.34457
eV/atom
Energy above Hull
0.2851
eV/atom
Uncorrected Energy
-5.3210
eV/atom
Volume/atom
9.73
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.3012
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.008440
μB/ų

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
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
3.0581
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9633
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.069
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753758
Reference Citation

The crystal structure and related material properties of Li4Fe3Co2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-753758, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li4Fe3Co2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81317324
_cell_length_b   5.81317324
_cell_length_c   9.28840466
_cell_angle_alpha   89.74638075
_cell_angle_beta   89.74638075
_cell_angle_gamma   60.26914610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co2Ni3O16
_chemical_formula_sum   'Li4 Fe3 Co2 Ni3 O16'
_cell_volume   272.56122534
_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  0.32926800  0.32926800  0.10573500  1.0
  Li  Li1  1  0.00602000  0.00602000  0.00749700  1.0
  Li  Li2  1  0.00569100  0.00569100  0.50568700  1.0
  Li  Li3  1  0.66381700  0.66381700  0.59917700  1.0
  Fe  Fe4  1  0.65919400  0.16882400  0.78742000  1.0
  Fe  Fe5  1  0.16882400  0.65919400  0.78742000  1.0
  Fe  Fe6  1  0.83107500  0.83107500  0.28664900  1.0
  Co  Co7  1  0.33353000  0.33353000  0.51427700  1.0
  Co  Co8  1  0.66370200  0.66370200  0.01801300  1.0
  Ni  Ni9  1  0.17240300  0.17240300  0.78913200  1.0
  Ni  Ni10  1  0.82807800  0.34281000  0.28742700  1.0
  Ni  Ni11  1  0.34281000  0.82807800  0.28742700  1.0
  O  O12  1  0.66551300  0.16913100  0.40220000  1.0
  O  O13  1  0.47737700  0.47737700  0.65099300  1.0
  O  O14  1  0.32965700  0.32965700  0.89698700  1.0
  O  O15  1  0.00801500  0.00801500  0.69850300  1.0
  O  O16  1  0.00931100  0.00931100  0.20018300  1.0
  O  O17  1  0.16913100  0.66551300  0.40220000  1.0
  O  O18  1  0.48039100  0.04142900  0.64903900  1.0
  O  O19  1  0.04142900  0.48039100  0.64903900  1.0
  O  O20  1  0.83029000  0.83029000  0.90427000  1.0
  O  O21  1  0.17437600  0.17437600  0.40426900  1.0
  O  O22  1  0.95290000  0.51838300  0.15280200  1.0
  O  O23  1  0.51838300  0.95290000  0.15280200  1.0
  O  O24  1  0.65997400  0.65997400  0.39053900  1.0
  O  O25  1  0.82485400  0.34316400  0.90517300  1.0
  O  O26  1  0.51808700  0.51808700  0.15202400  1.0
  O  O27  1  0.34316400  0.82485400  0.90517300  1.0
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