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Li3Mn2(CoO4)2

High-Entropy Materials HEA

MP-ID: mp-778583 · Space group: P-1 (#2)

Basic Information

Formula
Li3Mn2(CoO4)2
MP-ID
mp-778583
Elements
4
Sites
15
Density
4.3689
g/cm³
Volume
143.12
ų
Cell a
5.7948
Å
Cell b
5.8097
Å
Cell c
5.8543
Å
α Angle
119.54
°
β Angle
90.96
°
γ Angle
118.07
°
Space Group
P-1
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
18.34 4.8370 100.0 (1,0,0)
18.41 4.8180 81.4 (0,0,1)
18.48 4.8014 51.0 (0,1,-1)
18.82 4.7160 40.2 (1,-1,0)
35.08 2.5577 8.3 (1,1,0)
35.35 2.5391 15.1 (0,1,1)
35.46 2.5318 29.7 (0,2,-1)
35.66 2.5175 9.3 (1,1,-2)
35.74 2.5126 8.1 (2,0,-1)
35.85 2.5046 12.3 (1,0,-2)
35.87 2.5038 14.5 (1,-2,0)
36.06 2.4908 9.1 (1,-1,2)
36.16 2.4838 15.1 (2,-1,1)
36.22 2.4804 11.4 (2,-1,-1)
36.38 2.4693 8.5 (1,-2,2)
37.18 2.4185 13.0 (2,0,0)
37.33 2.4090 12.8 (0,0,2)
37.46 2.4007 19.5 (0,2,-2)
38.17 2.3580 15.0 (2,-2,0)
42.87 2.1097 69.5 (0,2,0)
43.59 2.0762 69.2 (2,0,-2)
44.38 2.0413 52.6 (2,-2,2)
46.91 1.9368 7.5 (2,1,-1)
47.09 1.9299 4.7 (1,2,-2)
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Energy Properties

Formation Energy/atom
-1.51434
eV/atom
Energy/atom
-6.70776
eV/atom
Energy above Hull
0.3909
eV/atom
Uncorrected Energy
-5.9006
eV/atom
Volume/atom
9.54
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
10.9999
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.076860
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
0.6307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.125%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0511
smaller = more stable mixing
VEC
4.467
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.790
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8616
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-778583
Reference Citation

The crystal structure and related material properties of Li3Mn2(CoO4)2 were obtained from the Materials Project database (MP-ID: mp-778583, 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_Li3Mn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79480100
_cell_length_b   5.80973247
_cell_length_c   5.85429586
_cell_angle_alpha   119.54427468
_cell_angle_beta   90.96421800
_cell_angle_gamma   118.07145026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2(CoO4)2
_chemical_formula_sum   'Li3 Mn2 Co2 O8'
_cell_volume   143.12276109
_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  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.76889900  0.55868100  0.23461000  1.0
  O  O8  1  0.77347600  0.02746600  0.24352900  1.0
  O  O9  1  0.78453400  0.98532700  0.77707800  1.0
  O  O10  1  0.77141800  0.45669500  0.78896000  1.0
  O  O11  1  0.22858200  0.54330500  0.21104000  1.0
  O  O12  1  0.21546600  0.01467300  0.22292200  1.0
  O  O13  1  0.22652400  0.97253400  0.75647100  1.0
  O  O14  1  0.23110100  0.44131900  0.76539000  1.0
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