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Li3Fe2Ni3O10

High-Entropy Materials HEA

MP-ID: mp-752981 · Space group: P1 (#1)

Basic Information

Formula
Li3Fe2Ni3O10
MP-ID
mp-752981
Elements
4
Sites
18
Density
4.4284
g/cm³
Volume
175.71
ų
Cell a
5.0480
Å
Cell b
5.0692
Å
Cell c
7.6982
Å
α Angle
71.25
°
β Angle
70.93
°
γ Angle
79.70
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
12.68 6.9789 100.0 (0,0,1)
18.55 4.7839 46.4 (0,1,0)
18.66 4.7548 88.4 (1,0,0)
22.99 3.8677 28.4 (1,1,1)
26.98 3.3053 18.7 (1,0,2)
27.04 3.2980 26.2 (0,1,2)
30.34 2.9458 13.8 (1,-1,1)
30.47 2.9338 12.2 (1,-1,-1)
32.98 2.7160 8.1 (1,1,-1)
35.89 2.5023 10.8 (0,1,-2)
36.06 2.4908 3.6 (1,0,-2)
36.09 2.4889 13.4 (0,2,1)
36.20 2.4815 12.0 (1,1,3)
36.23 2.4797 7.0 (2,0,1)
37.49 2.3991 12.7 (1,2,1)
37.78 2.3812 12.1 (1,-1,2)
37.84 2.3774 11.6 (2,0,0)
37.92 2.3725 11.4 (0,1,3)
38.63 2.3310 3.6 (1,2,2)
38.70 2.3268 7.1 (2,1,2)
38.71 2.3263 4.2 (0,0,3)
40.81 2.2113 4.7 (1,2,0)
40.97 2.2027 3.8 (2,1,0)
43.32 2.0888 1.9 (0,2,-1)
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Energy Properties

Formation Energy/atom
-1.38920
eV/atom
Energy/atom
-6.36069
eV/atom
Energy above Hull
0.0934
eV/atom
Uncorrected Energy
-5.3049
eV/atom
Volume/atom
9.76
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
11.0002
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.062600
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1679
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7102
J/mol·K
Ω Parameter
19.5087
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.026%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9872
smaller = more stable mixing
VEC
4.944
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.296
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8425
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752981
Reference Citation

The crystal structure and related material properties of Li3Fe2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-752981, 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_Li3Fe2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04801400
_cell_length_b   5.06923991
_cell_length_c   7.69817601
_cell_angle_alpha   71.25298105
_cell_angle_beta   70.93406166
_cell_angle_gamma   79.69884346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2Ni3O10
_chemical_formula_sum   'Li3 Fe2 Ni3 O10'
_cell_volume   175.70796705
_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  0.51904900  0.76296700  0.42874300  1.0
  Li  Li1  1  0.48312200  0.39456100  0.21520100  1.0
  Li  Li2  1  0.49609200  0.23063300  0.59965300  1.0
  Fe  Fe3  1  0.01024600  0.89083800  0.69016600  1.0
  Fe  Fe4  1  0.99492200  0.10840200  0.30626000  1.0
  Ni  Ni5  1  0.49906600  0.99578000  0.99707800  1.0
  Ni  Ni6  1  0.98821900  0.30640600  0.89679200  1.0
  Ni  Ni7  1  0.00721000  0.70297900  0.09724200  1.0
  O  O8  1  0.22663400  0.95928400  0.86138600  1.0
  O  O9  1  0.77011800  0.90598200  0.52714900  1.0
  O  O10  1  0.78047400  0.66643000  0.95307600  1.0
  O  O11  1  0.21225900  0.56068500  0.66702200  1.0
  O  O12  1  0.24454500  0.77761100  0.21970900  1.0
  O  O13  1  0.75217800  0.19388300  0.76854300  1.0
  O  O14  1  0.77645200  0.45241300  0.32138600  1.0
  O  O15  1  0.23029800  0.31978800  0.06951600  1.0
  O  O16  1  0.24362400  0.10606300  0.45295400  1.0
  O  O17  1  0.75972100  0.05308900  0.14082000  1.0
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