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Li2Fe(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-758983 · Space group: P-1 (#2)

Basic Information

Formula
Li2Fe(NiO3)2
MP-ID
mp-758983
Elements
4
Sites
33
Density
4.3764
g/cm³
Volume
322.26
ų
Cell a
6.5683
Å
Cell b
6.6387
Å
Cell c
8.3215
Å
α Angle
70.61
°
β Angle
70.36
°
γ Angle
82.33
°
Space Group
P-1
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
18.11 4.8995 100.0 (1,1,1)
36.10 2.4879 12.3 (1,-2,1)
36.14 2.4857 12.3 (0,0,3)
36.44 2.4655 11.4 (2,-1,-1)
36.69 2.4497 4.9 (2,2,2)
37.71 2.3853 4.0 (1,1,-2)
37.83 2.3783 4.0 (2,-1,2)
37.85 2.3768 3.9 (1,-2,-2)
43.36 2.0867 19.7 (0,3,0)
43.52 2.0795 19.4 (1,1,4)
43.92 2.0614 19.0 (3,0,0)
47.49 1.9144 4.0 (0,3,3)
47.51 1.9139 3.7 (2,2,-1)
47.72 1.9058 3.7 (3,0,3)
56.33 1.6332 1.6 (3,3,3)
56.83 1.6200 4.9 (1,4,1)
57.07 1.6138 4.8 (2,2,5)
57.51 1.6024 4.9 (4,1,1)
62.44 1.4874 5.2 (1,4,4)
62.56 1.4849 5.2 (3,3,0)
62.84 1.4789 5.0 (4,1,4)
63.79 1.4590 5.1 (1,-2,4)
64.26 1.4496 5.2 (2,-1,-4)
64.30 1.4488 5.1 (3,-3,0)
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Energy Properties

Formation Energy/atom
-1.43837
eV/atom
Energy/atom
-6.30527
eV/atom
Energy above Hull
0.0471
eV/atom
Uncorrected Energy
-5.2635
eV/atom
Volume/atom
9.77
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
18.0002
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.055860
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 (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758983
Reference Citation

The crystal structure and related material properties of Li2Fe(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-758983, 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   6.56825500
_cell_length_b   6.63868830
_cell_length_c   8.32147125
_cell_angle_alpha   70.60628698
_cell_angle_beta   70.36165789
_cell_angle_gamma   82.33236638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(NiO3)2
_chemical_formula_sum   'Li6 Fe3 Ni6 O18'
_cell_volume   322.25975172
_cell_formula_units_Z   3
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  0.83490900  0.49035600  0.67249500  1.0
  Li  Li1  1  0.16509100  0.50964400  0.32750500  1.0
  Li  Li2  1  0.50460600  0.15113400  0.33545800  1.0
  Li  Li3  1  0.82756200  0.16248700  0.00151800  1.0
  Li  Li4  1  0.49539400  0.84886600  0.66454200  1.0
  Li  Li5  1  0.17243800  0.83751300  0.99848200  1.0
  Fe  Fe6  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe7  1  0.83187100  0.50593900  0.15963400  1.0
  Fe  Fe8  1  0.16812900  0.49406100  0.84036600  1.0
  Ni  Ni9  1  0.83137900  0.83783000  0.82732600  1.0
  Ni  Ni10  1  0.83645700  0.16615600  0.49806100  1.0
  Ni  Ni11  1  0.16862100  0.16217000  0.17267400  1.0
  Ni  Ni12  1  0.50261200  0.16645800  0.83254000  1.0
  Ni  Ni13  1  0.16354300  0.83384400  0.50193900  1.0
  Ni  Ni14  1  0.49738800  0.83354200  0.16746000  1.0
  O  O15  1  0.14876500  0.81892000  0.73939100  1.0
  O  O16  1  0.46387500  0.82213900  0.43344900  1.0
  O  O17  1  0.81394600  0.83127700  0.06114900  1.0
  O  O18  1  0.49047300  0.47613300  0.74291900  1.0
  O  O19  1  0.82998700  0.46606200  0.41922100  1.0
  O  O20  1  0.81085600  0.16566000  0.73243200  1.0
  O  O21  1  0.17001300  0.53393800  0.58077900  1.0
  O  O22  1  0.50952700  0.52386700  0.25708100  1.0
  O  O23  1  0.53612500  0.17786100  0.56655100  1.0
  O  O24  1  0.14799600  0.50514200  0.08226300  1.0
  O  O25  1  0.14729400  0.14138200  0.41189400  1.0
  O  O26  1  0.48292300  0.13250100  0.09848500  1.0
  O  O27  1  0.85200400  0.49485800  0.91773700  1.0
  O  O28  1  0.85123500  0.18108000  0.26060900  1.0
  O  O29  1  0.18605400  0.16872300  0.93885100  1.0
  O  O30  1  0.85270600  0.85861800  0.58810600  1.0
  O  O31  1  0.18914400  0.83434000  0.26756800  1.0
  O  O32  1  0.51707700  0.86749900  0.90151500  1.0
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