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Li2CoCuO4

High-Entropy Materials HEA

MP-ID: mp-753366 · Space group: Imma (#74)

Basic Information

Formula
Li2CoCuO4
MP-ID
mp-753366
Elements
4
Sites
16
Density
4.8720
g/cm³
Volume
136.58
ų
Cell a
5.7866
Å
Cell b
5.7866
Å
Cell c
5.7866
Å
α Angle
120.73
°
β Angle
119.67
°
γ Angle
89.66
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.70 4.7452 100.0 (0,1,-1)
18.90 4.6942 98.5 (1,0,-1)
36.29 2.4757 11.9 (1,2,-2)
36.34 2.4720 33.8 (1,-2,1)
36.40 2.4684 17.0 (2,1,-2)
36.68 2.4503 25.1 (2,-1,-1)
37.92 2.3726 23.0 (0,2,-2)
38.35 2.3471 21.7 (2,0,-2)
44.13 2.0520 48.6 (2,2,-2)
44.42 2.0395 95.9 (2,-2,0)
48.24 1.8866 3.9 (1,-2,2)
48.37 1.8818 13.1 (0,3,-2)
48.63 1.8722 6.9 (3,0,-2)
49.03 1.8580 6.2 (2,-1,-2)
58.34 1.5817 1.3 (0,3,-3)
58.41 1.5799 5.2 (2,3,-3)
58.49 1.5779 4.6 (3,2,-3)
58.61 1.5751 9.7 (2,-3,1)
59.00 1.5657 9.1 (3,-2,-1)
59.03 1.5647 3.1 (3,0,-3)
64.04 1.4539 13.2 (2,-2,2)
64.41 1.4465 52.5 (4,0,-2)
65.21 1.4306 12.9 (2,-2,-2)
67.43 1.3888 5.3 (2,-3,2)
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Energy Properties

Formation Energy/atom
-1.55698
eV/atom
Energy/atom
-5.91227
eV/atom
Energy above Hull
0.0411
eV/atom
Uncorrected Energy
-5.3640
eV/atom
Volume/atom
8.54
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
3.9891
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.029210
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
0.7989
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.798%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0529
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.711
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-753366
Reference Citation

The crystal structure and related material properties of Li2CoCuO4 were obtained from the Materials Project database (MP-ID: mp-753366, 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_Li2CoCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78658054
_cell_length_b   5.78658054
_cell_length_c   5.78658054
_cell_angle_alpha   120.73153485
_cell_angle_beta   119.66784315
_cell_angle_gamma   89.65695843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoCuO4
_chemical_formula_sum   'Li4 Co2 Cu2 O8'
_cell_volume   136.57859281
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26935800  0.24607500  0.02328200  1.0
  O  O9  1  0.26437100  0.25549400  0.49112400  1.0
  O  O10  1  0.72279300  0.24607500  0.47671800  1.0
  O  O11  1  0.26437100  0.77324700  0.00887600  1.0
  O  O12  1  0.73562900  0.22675300  0.99112400  1.0
  O  O13  1  0.27720700  0.75392500  0.52328200  1.0
  O  O14  1  0.73562900  0.74450600  0.50887600  1.0
  O  O15  1  0.73064200  0.75392500  0.97671800  1.0
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