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Li3Ni2(CO3)4

High-Entropy Materials HEA

MP-ID: mp-765316 · Space group: P1 (#1)

Basic Information

Formula
Li3Ni2(CO3)4
MP-ID
mp-765316
Elements
4
Sites
21
Density
2.4376
g/cm³
Volume
257.67
ų
Cell a
5.3943
Å
Cell b
6.4554
Å
Cell c
8.1982
Å
α Angle
86.51
°
β Angle
100.84
°
γ Angle
113.21
°
Space Group
P1
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
10.99 8.0509 1.2 (0,0,1)
18.19 4.8778 95.7 (1,0,0)
18.45 4.8098 58.2 (0,1,-1)
18.50 4.7964 95.0 (1,-1,0)
18.71 4.7426 47.3 (0,1,1)
19.52 4.5481 83.4 (1,0,-1)
19.93 4.4544 100.0 (1,-1,-1)
22.95 3.8758 19.4 (1,0,1)
23.09 3.8521 31.5 (1,-1,1)
26.06 3.4196 18.9 (1,0,-2)
26.47 3.3674 9.1 (1,-1,-2)
26.58 3.3540 1.7 (0,1,-2)
26.95 3.3084 3.1 (0,1,2)
27.85 3.2039 10.1 (1,1,0)
28.47 3.1352 7.8 (1,-2,0)
28.67 3.1141 11.5 (1,1,-1)
29.53 3.0250 12.7 (1,-2,-1)
30.13 2.9662 52.1 (0,2,0)
31.24 2.8634 15.7 (1,0,2)
31.26 2.8610 10.9 (1,-1,2)
31.32 2.8562 5.3 (1,1,1)
31.64 2.8280 6.6 (1,-2,1)
32.00 2.7967 26.0 (0,2,-1)
32.32 2.7701 22.2 (0,2,1)
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Energy Properties

Formation Energy/atom
-1.78315
eV/atom
Energy/atom
-7.19203
eV/atom
Energy above Hull
0.0942
eV/atom
Uncorrected Energy
-6.5575
eV/atom
Volume/atom
12.27
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
4.5756
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.017760
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
0.190

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1376
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4577
J/mol·K
Ω Parameter
0.5424
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.101%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8910
smaller = more stable mixing
VEC
4.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.242
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8206
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-765316
Reference Citation

The crystal structure and related material properties of Li3Ni2(CO3)4 were obtained from the Materials Project database (MP-ID: mp-765316, 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_Li3Ni2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39431200
_cell_length_b   6.45544018
_cell_length_c   8.19818271
_cell_angle_alpha   86.51219119
_cell_angle_beta   100.84370087
_cell_angle_gamma   113.20854204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ni2(CO3)4
_chemical_formula_sum   'Li3 Ni2 C4 O12'
_cell_volume   257.66726641
_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  0.52581100  0.05025800  0.31697400  1.0
  Li  Li1  1  0.12962600  0.95246800  0.66190300  1.0
  Li  Li2  1  0.21955900  0.45545100  0.82516500  1.0
  Ni  Ni3  1  0.95343700  0.99863000  0.01172700  1.0
  Ni  Ni4  1  0.72100800  0.49659200  0.50765500  1.0
  C  C5  1  0.32324500  0.39526200  0.20950600  1.0
  C  C6  1  0.91714600  0.89382000  0.29823500  1.0
  C  C7  1  0.69233400  0.10064800  0.70085300  1.0
  C  C8  1  0.74578900  0.60536400  0.79423800  1.0
  O  O9  1  0.21043400  0.33027300  0.05729700  1.0
  O  O10  1  0.73422100  0.94702200  0.19986900  1.0
  O  O11  1  0.55663500  0.38493700  0.27196100  1.0
  O  O12  1  0.13214700  0.91723800  0.23976300  1.0
  O  O13  1  0.20474800  0.46337300  0.29937700  1.0
  O  O14  1  0.88585500  0.82474100  0.44714200  1.0
  O  O15  1  0.66145200  0.17214200  0.54822900  1.0
  O  O16  1  0.93861100  0.10775700  0.76949300  1.0
  O  O17  1  0.96197800  0.61212100  0.73711800  1.0
  O  O18  1  0.51557900  0.52262800  0.69147900  1.0
  O  O19  1  0.49926900  0.02988000  0.78132400  1.0
  O  O20  1  0.76316600  0.67681100  0.93765100  1.0
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