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Li3Co2(NiO4)2

High-Entropy Materials HEA

MP-ID: mp-755212 · Space group: C2/m (#12)

Basic Information

Formula
Li3Co2(NiO4)2
MP-ID
mp-755212
Elements
4
Sites
15
Density
4.7485
g/cm³
Volume
134.31
ų
Cell a
5.7635
Å
Cell b
5.7654
Å
Cell c
5.7128
Å
α Angle
59.69
°
β Angle
60.51
°
γ Angle
90.27
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
18.79 4.7233 100.0 (1,0,0)
18.88 4.7015 99.8 (0,1,1)
18.94 4.6863 97.7 (0,1,0)
19.03 4.6624 77.2 (1,0,1)
36.38 2.4698 12.9 (2,-1,0)
36.42 2.4671 12.3 (1,-2,-1)
36.54 2.4591 13.5 (2,1,1)
36.62 2.4542 11.4 (1,2,1)
36.62 2.4539 10.2 (1,-2,0)
36.62 2.4539 11.0 (1,0,-1)
36.68 2.4501 13.6 (2,-1,1)
36.68 2.4498 12.8 (1,2,2)
36.77 2.4444 11.9 (0,1,2)
36.78 2.4439 10.5 (2,1,2)
36.87 2.4380 12.9 (0,1,-1)
37.02 2.4282 11.9 (1,0,2)
38.10 2.3617 17.5 (2,0,0)
38.29 2.3507 17.0 (0,2,2)
38.42 2.3432 17.0 (0,2,0)
38.62 2.3312 16.2 (2,0,2)
44.34 2.0428 78.7 (2,-2,0)
44.57 2.0331 77.5 (2,2,2)
44.85 2.0210 76.2 (0,0,2)
48.49 1.8775 4.4 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-1.43580
eV/atom
Energy/atom
-6.17830
eV/atom
Energy above Hull
0.0768
eV/atom
Uncorrected Energy
-5.2547
eV/atom
Volume/atom
8.95
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
5.0000
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.037230
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1945
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9307
J/mol·K
Ω Parameter
0.9298
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.981%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0147
smaller = more stable mixing
VEC
4.867
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.260
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8616
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755212
Reference Citation

The crystal structure and related material properties of Li3Co2(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-755212, 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_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76354478
_cell_length_b   5.76541535
_cell_length_c   5.71283601
_cell_angle_alpha   59.69181326
_cell_angle_beta   60.50819690
_cell_angle_gamma   90.27432748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(NiO4)2
_chemical_formula_sum   'Li3 Co2 Ni2 O8'
_cell_volume   134.30840298
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.00000000  1.0
  O  O7  1  0.23420200  0.77057700  0.02121400  1.0
  O  O8  1  0.22592000  0.21710800  0.02415700  1.0
  O  O9  1  0.24075300  0.76812100  0.47784300  1.0
  O  O10  1  0.20997500  0.23404800  0.52946200  1.0
  O  O11  1  0.79002500  0.76595200  0.47053800  1.0
  O  O12  1  0.75924700  0.23187900  0.52215700  1.0
  O  O13  1  0.77408000  0.78289200  0.97584300  1.0
  O  O14  1  0.76579800  0.22942300  0.97878600  1.0
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