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LiFeNiO4

High-Entropy Materials HEA

MP-ID: mp-755275 · Space group: Imma (#74)

Basic Information

Formula
LiFeNiO4
MP-ID
mp-755275
Elements
4
Sites
14
Density
4.3386
g/cm³
Volume
141.98
ų
Cell a
5.9428
Å
Cell b
5.9428
Å
Cell c
5.9428
Å
α Angle
123.09
°
β Angle
122.20
°
γ Angle
85.48
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.49 4.7983 100.0 (1,0,0)
18.68 4.7509 85.1 (0,1,0)
34.55 2.5958 21.6 (2,1,-1)
34.66 2.5882 15.0 (1,2,-1)
36.56 2.4578 26.7 (1,0,1)
36.86 2.4386 29.4 (0,1,1)
37.49 2.3992 13.1 (2,0,0)
37.87 2.3755 12.1 (0,2,0)
41.37 2.1824 41.6 (2,2,-2)
44.96 2.0163 62.5 (0,0,2)
47.28 1.9226 6.3 (2,1,0)
47.52 1.9134 9.7 (1,2,0)
48.69 1.8702 3.4 (2,-1,1)
49.40 1.8450 3.0 (1,-2,-1)
54.97 1.6705 6.6 (3,2,-2)
55.04 1.6684 6.2 (2,3,-2)
57.63 1.5994 2.4 (3,0,0)
58.26 1.5836 1.7 (0,3,0)
59.21 1.5605 11.8 (1,0,2)
59.55 1.5523 9.3 (0,1,2)
62.74 1.4810 43.4 (2,2,0)
64.60 1.4427 4.8 (3,2,-1)
64.80 1.4387 4.5 (2,3,-1)
64.94 1.4360 9.4 (2,-2,2)
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Energy Properties

Formation Energy/atom
-1.43642
eV/atom
Energy/atom
-6.57227
eV/atom
Energy above Hull
0.0417
eV/atom
Uncorrected Energy
-5.4944
eV/atom
Volume/atom
10.14
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
10.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.070430
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
1.1537
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5922
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.954%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9640
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8322
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755275
Reference Citation

The crystal structure and related material properties of LiFeNiO4 were obtained from the Materials Project database (MP-ID: mp-755275, 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_LiFeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94280347
_cell_length_b   5.94280347
_cell_length_c   5.94280347
_cell_angle_alpha   123.09092136
_cell_angle_beta   122.20304436
_cell_angle_gamma   85.47520821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeNiO4
_chemical_formula_sum   'Li2 Fe2 Ni2 O8'
_cell_volume   141.97618011
_cell_formula_units_Z   2
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  0.11823600  0.86823600  0.25000000  1.0
  Li  Li1  1  0.88176400  0.13176400  0.75000000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  O  O6  1  0.25525900  0.27807000  0.52281100  1.0
  O  O7  1  0.26548300  0.73631900  0.52916400  1.0
  O  O8  1  0.70715500  0.73631900  0.97083600  1.0
  O  O9  1  0.25525900  0.73244800  0.97718900  1.0
  O  O10  1  0.74474100  0.26755200  0.02281100  1.0
  O  O11  1  0.73451700  0.26368100  0.47083600  1.0
  O  O12  1  0.29284500  0.26368100  0.02916400  1.0
  O  O13  1  0.74474100  0.72193000  0.47718900  1.0
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