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Li2CuNiO4

High-Entropy Materials HEA

MP-ID: mp-754716 · Space group: I-4m2 (#119)

Basic Information

Formula
Li2CuNiO4
MP-ID
mp-754716
Elements
4
Sites
16
Density
4.7431
g/cm³
Volume
140.12
ų
Cell a
4.0933
Å
Cell b
8.3626
Å
Cell c
4.0934
Å
α Angle
90.00
°
β Angle
90.07
°
γ Angle
90.00
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.21 3.6766 100.0 (0,1,-1)
24.21 3.6766 100.0 (0,1,1)
24.21 3.6765 100.0 (1,1,0)
24.21 3.6765 100.0 (1,-1,0)
37.79 2.3809 23.1 (1,2,-1)
37.79 2.3808 23.1 (1,-2,-1)
37.82 2.3789 23.0 (1,-2,1)
37.82 2.3789 23.0 (1,2,1)
39.10 2.3041 16.2 (0,3,-1)
39.10 2.3040 16.2 (1,3,0)
39.10 2.3040 16.2 (0,3,1)
39.10 2.3040 16.2 (1,-3,0)
43.28 2.0907 93.1 (0,4,0)
44.25 2.0467 93.4 (0,0,2)
44.26 2.0467 93.3 (2,0,0)
51.05 1.7891 12.0 (1,1,-2)
51.05 1.7891 12.0 (1,-1,-2)
51.05 1.7891 12.0 (2,1,-1)
51.05 1.7891 12.0 (2,-1,-1)
51.10 1.7875 12.0 (1,-1,2)
51.10 1.7875 12.0 (1,1,2)
51.10 1.7874 12.0 (2,1,1)
51.10 1.7874 12.0 (2,-1,1)
59.72 1.5483 10.1 (0,5,-1)
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Energy Properties

Formation Energy/atom
-1.45935
eV/atom
Energy/atom
-5.64548
eV/atom
Energy above Hull
0.0149
eV/atom
Uncorrected Energy
-4.9844
eV/atom
Volume/atom
8.76
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0020
μB
Mag. Ordering
AFM
Mag. Sites
2
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
3.5403
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.772%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0509
smaller = more stable mixing
VEC
4.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754716
Reference Citation

The crystal structure and related material properties of Li2CuNiO4 were obtained from the Materials Project database (MP-ID: mp-754716, 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_Li2CuNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09330097
_cell_length_b   8.36264300
_cell_length_c   4.09341559
_cell_angle_alpha   90.00134675
_cell_angle_beta   90.06858528
_cell_angle_gamma   89.99884914
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuNiO4
_chemical_formula_sum   'Li4 Cu2 Ni2 O8'
_cell_volume   140.12085006
_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  0.50000100  0.74999000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.25001000  0.50000100  1.0
  Li  Li2  1  0.99999700  0.50016100  0.99999800  1.0
  Li  Li3  1  0.49999800  0.99984000  0.49999900  1.0
  Cu  Cu4  1  0.99999300  0.75003500  0.49999300  1.0
  Cu  Cu5  1  0.49999400  0.24996600  0.99999500  1.0
  Ni  Ni6  1  0.49999200  0.49998500  0.49999900  1.0
  Ni  Ni7  1  0.00000600  0.00001500  0.99999300  1.0
  O  O8  1  0.00001500  0.97629500  0.50000200  1.0
  O  O9  1  0.50001600  0.47614300  0.00000200  1.0
  O  O10  1  0.99999900  0.52371400  0.50001500  1.0
  O  O11  1  0.50000000  0.02385000  0.00001700  1.0
  O  O12  1  0.99999500  0.76482700  0.99999500  1.0
  O  O13  1  0.49999700  0.26484000  0.49999900  1.0
  O  O14  1  0.99999800  0.23514700  0.99999700  1.0
  O  O15  1  0.49999700  0.73518200  0.49999700  1.0
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