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Li2Fe(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-756434 · Space group: Cmce (#64)

Basic Information

Formula
Li2Fe(NiO3)2
MP-ID
mp-756434
Elements
4
Sites
22
Density
4.4088
g/cm³
Volume
213.26
ų
Cell a
4.9210
Å
Cell b
4.9210
Å
Cell c
9.9241
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
117.45
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
17.88 4.9620 100.0 (0,0,0,2)
35.13 2.5547 10.7 (1,1,-2,0)
36.21 2.4810 5.1 (0,0,0,4)
36.31 2.4740 1.6 (1,1,-2,1)
37.70 2.3860 28.3 (2,-1,-1,1)
39.68 2.2713 18.9 (1,1,-2,2)
40.97 2.2027 5.8 (2,-1,-1,2)
44.83 2.0219 3.3 (1,1,-2,3)
46.00 1.9730 33.1 (2,-1,-1,3)
51.33 1.7798 11.9 (1,1,-2,4)
55.56 1.6540 1.4 (0,0,0,6)
59.90 1.5443 17.9 (2,-1,-1,5)
64.73 1.4402 15.1 (3,0,-3,1)
66.72 1.4020 3.7 (3,-3,0,0)
67.46 1.3884 4.7 (1,1,-2,6)
69.70 1.3492 4.7 (3,-3,0,2)
70.71 1.3324 5.0 (3,0,-3,3)
76.84 1.2405 2.0 (0,0,0,8)
77.10 1.2370 2.5 (2,2,-4,2)
77.69 1.2291 1.9 (4,-2,-2,0)
77.77 1.2281 5.3 (2,-1,-1,7)
80.51 1.1930 4.2 (4,-2,-2,2)
82.11 1.1738 1.9 (3,0,-3,5)
85.50 1.1357 2.8 (2,2,-4,4)
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Energy Properties

Formation Energy/atom
-1.39337
eV/atom
Energy/atom
-6.26027
eV/atom
Energy above Hull
0.0921
eV/atom
Uncorrected Energy
-5.2185
eV/atom
Volume/atom
9.69
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
12.0002
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.056270
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
10.8589
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.026%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0007
smaller = more stable mixing
VEC
4.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.529
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756434
Reference Citation

The crystal structure and related material properties of Li2Fe(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-756434, 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_Li2Fe(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92098388
_cell_length_b   4.92098388
_cell_length_c   9.92406500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.45079696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(NiO3)2
_chemical_formula_sum   'Li4 Fe2 Ni4 O12'
_cell_volume   213.26341155
_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  0.63274300  0.13274300  0.75000000  1.0
  Li  Li1  1  0.86725700  0.36725700  0.25000000  1.0
  Li  Li2  1  0.13274300  0.63274300  0.75000000  1.0
  Li  Li3  1  0.36725700  0.86725700  0.25000000  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.83513700  0.16486300  0.50000000  1.0
  Ni  Ni7  1  0.66486300  0.33513700  0.00000000  1.0
  Ni  Ni8  1  0.33513700  0.66486300  0.00000000  1.0
  Ni  Ni9  1  0.16486300  0.83513700  0.50000000  1.0
  O  O10  1  0.69051600  0.03286400  0.10759500  1.0
  O  O11  1  0.30948400  0.96713600  0.89240500  1.0
  O  O12  1  0.53286400  0.19051600  0.39240500  1.0
  O  O13  1  0.80948400  0.46713600  0.60759500  1.0
  O  O14  1  0.17447900  0.17447900  0.59558000  1.0
  O  O15  1  0.32552100  0.32552100  0.09558000  1.0
  O  O16  1  0.67447900  0.67447900  0.90442000  1.0
  O  O17  1  0.96713600  0.30948400  0.89240500  1.0
  O  O18  1  0.82552100  0.82552100  0.40442000  1.0
  O  O19  1  0.19051600  0.53286400  0.39240500  1.0
  O  O20  1  0.46713600  0.80948400  0.60759500  1.0
  O  O21  1  0.03286400  0.69051600  0.10759500  1.0
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