Navigation

HEAS Data Platform · Materials Science Database

Li2Co4O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-690530 · Space group: Cm (#8)

Basic Information

Formula
Li2Co4O5
MP-ID
mp-690530
Elements
3
Sites
33
Density
5.1241
g/cm³
Volume
320.45
ų
Cell a
6.1128
Å
Cell b
6.1128
Å
Cell c
10.5014
Å
α Angle
73.55
°
β Angle
73.55
°
γ Angle
59.77
°
Space Group
Cm
Point Group
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
8.91 9.9258 73.4 (0,0,1)
17.02 5.2083 3.4 (1,1,1)
17.04 5.2048 6.1 (1,0,0)
17.70 5.0096 7.5 (1,1,0)
17.85 4.9692 12.5 (1,0,1)
17.87 4.9629 4.6 (0,0,2)
22.34 3.9800 3.4 (1,1,-1)
22.56 3.9412 8.1 (1,0,2)
26.84 3.3214 1.9 (1,0,-2)
26.95 3.3086 5.0 (0,0,3)
30.69 2.9135 2.2 (2,1,2)
30.71 2.9117 1.2 (1,-1,1)
33.93 2.6419 1.3 (2,2,1)
34.10 2.6291 7.8 (2,0,1)
34.32 2.6130 3.9 (2,1,-1)
34.44 2.6042 1.5 (2,2,2)
34.46 2.6024 3.4 (2,0,0)
34.50 2.5997 4.1 (1,0,-3)
34.55 2.5958 3.1 (1,-1,2)
34.61 2.5919 4.0 (2,1,3)
34.71 2.5845 1.8 (1,1,4)
35.85 2.5048 21.6 (2,2,0)
36.15 2.4846 44.2 (2,0,2)
36.20 2.4815 19.0 (0,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-1.00052
eV/atom
Energy/atom
-6.19064
eV/atom
Energy above Hull
0.5003
eV/atom
Uncorrected Energy
-5.2827
eV/atom
Volume/atom
9.71
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
1.2522
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.003910
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0362
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6150
J/mol·K
Ω Parameter
0.4822
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.889%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9777
smaller = more stable mixing
VEC
5.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.405
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9432
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.294
Family
O-rich Multi-Component
Matrix Element
O · 0.455

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-690530
Reference Citation

The crystal structure and related material properties of Li2Co4O5 were obtained from the Materials Project database (MP-ID: mp-690530, 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_Li2Co4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11282243
_cell_length_b   6.11282243
_cell_length_c   10.50141380
_cell_angle_alpha   73.55393401
_cell_angle_beta   73.55393401
_cell_angle_gamma   59.76674374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co4O5
_chemical_formula_sum   'Li6 Co12 O15'
_cell_volume   320.44571639
_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  0.03450300  0.03450300  0.97945700  1.0
  Li  Li1  1  0.25451900  0.25451900  0.90214600  1.0
  Li  Li2  1  0.91918000  0.48311900  0.02203500  1.0
  Li  Li3  1  0.48311900  0.91918000  0.02203500  1.0
  Li  Li4  1  0.24329600  0.24329600  0.70228400  1.0
  Li  Li5  1  0.83851100  0.83851100  0.06361300  1.0
  Co  Co6  1  0.49722800  0.49722800  0.99582600  1.0
  Co  Co7  1  0.75166800  0.75166800  0.75739400  1.0
  Co  Co8  1  0.75847500  0.24689600  0.24331900  1.0
  Co  Co9  1  0.98904200  0.98904200  0.50757300  1.0
  Co  Co10  1  0.76356000  0.24356000  0.75638500  1.0
  Co  Co11  1  0.24689600  0.75847500  0.24331900  1.0
  Co  Co12  1  0.25499000  0.25499000  0.23661100  1.0
  Co  Co13  1  0.24356000  0.76356000  0.75638500  1.0
  Co  Co14  1  0.99913400  0.49122800  0.50145300  1.0
  Co  Co15  1  0.49122800  0.99913400  0.50145300  1.0
  Co  Co16  1  0.48805300  0.48805300  0.50808500  1.0
  Co  Co17  1  0.72235700  0.72235700  0.29140000  1.0
  O  O18  1  0.61378900  0.61378900  0.63159200  1.0
  O  O19  1  0.38280500  0.87035400  0.87434800  1.0
  O  O20  1  0.87035400  0.38280500  0.87434800  1.0
  O  O21  1  0.86768700  0.86768700  0.37579200  1.0
  O  O22  1  0.61702900  0.12380300  0.63414000  1.0
  O  O23  1  0.14356600  0.14356600  0.10636000  1.0
  O  O24  1  0.88270700  0.88270700  0.87395600  1.0
  O  O25  1  0.12380300  0.61702900  0.63414000  1.0
  O  O26  1  0.87778800  0.35305700  0.37904300  1.0
  O  O27  1  0.35305700  0.87778800  0.37904300  1.0
  O  O28  1  0.11695500  0.11695500  0.61751800  1.0
  O  O29  1  0.15857100  0.62515700  0.11519200  1.0
  O  O30  1  0.36879900  0.36879900  0.38003400  1.0
  O  O31  1  0.62515700  0.15857100  0.11519200  1.0
  O  O32  1  0.63761100  0.63761100  0.14552900  1.0
Get direct link