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Li2MnCoO4

High-Entropy Materials HEA

MP-ID: mp-1173917 · Space group: P-1 (#2)

Basic Information

Formula
Li2MnCoO4
MP-ID
mp-1173917
Elements
4
Sites
16
Density
4.2554
g/cm³
Volume
149.65
ų
Cell a
2.9836
Å
Cell b
5.0932
Å
Cell c
10.2890
Å
α Angle
99.06
°
β Angle
93.51
°
γ Angle
103.06
°
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
18.16 4.8840 100.0 (0,1,0)
34.14 2.6265 18.9 (1,0,-2)
35.52 2.5273 14.1 (0,0,4)
36.65 2.4521 11.4 (1,-1,2)
36.76 2.4448 4.9 (1,-1,-2)
36.81 2.4420 4.9 (0,2,0)
37.06 2.4257 4.6 (0,1,-4)
37.35 2.4077 4.5 (1,0,2)
41.01 2.2008 31.4 (1,1,-2)
43.10 2.0988 26.7 (0,1,4)
44.76 2.0246 23.2 (1,-2,2)
46.53 1.9517 5.9 (1,1,2)
46.97 1.9347 5.1 (0,2,-4)
47.55 1.9121 4.1 (1,-2,-2)
54.42 1.6860 4.8 (1,2,-2)
56.53 1.6280 2.2 (0,3,0)
56.86 1.6194 4.7 (0,2,4)
58.80 1.5704 4.5 (1,-3,2)
60.78 1.5240 8.2 (1,0,-6)
61.23 1.5137 7.8 (1,2,2)
62.15 1.4936 7.3 (0,3,-4)
62.48 1.4864 7.3 (2,-1,0)
63.32 1.4688 2.4 (1,1,-6)
63.32 1.4688 6.7 (1,-3,-2)
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Energy Properties

Formation Energy/atom
-1.87103
eV/atom
Energy/atom
-6.85917
eV/atom
Energy above Hull
0.0820
eV/atom
Uncorrected Energy
-6.1024
eV/atom
Volume/atom
9.35
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
15.9789
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.106780
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
0.5456
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.762%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0812
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.197
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1173917
Reference Citation

The crystal structure and related material properties of Li2MnCoO4 were obtained from the Materials Project database (MP-ID: mp-1173917, 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_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98358500
_cell_length_b   5.09323365
_cell_length_c   10.28900959
_cell_angle_alpha   99.05761056
_cell_angle_beta   93.51038819
_cell_angle_gamma   103.05630958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnCoO4
_chemical_formula_sum   'Li4 Mn2 Co2 O8'
_cell_volume   149.64828450
_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  0.49433400  0.49582200  0.75136000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50566600  0.50417800  0.24864000  1.0
  Li  Li3  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn4  1  0.25680700  0.00551600  0.87462800  1.0
  Mn  Mn5  1  0.74319300  0.99448400  0.12537200  1.0
  Co  Co6  1  0.75316500  0.00591000  0.62510600  1.0
  Co  Co7  1  0.24683500  0.99409000  0.37489400  1.0
  O  O8  1  0.12910200  0.77751500  0.68936600  1.0
  O  O9  1  0.60843000  0.77013900  0.94257600  1.0
  O  O10  1  0.09918800  0.76240400  0.19010800  1.0
  O  O11  1  0.62856900  0.77201800  0.43759900  1.0
  O  O12  1  0.90081200  0.23759600  0.80989200  1.0
  O  O13  1  0.39157000  0.22986100  0.05742400  1.0
  O  O14  1  0.87089800  0.22248500  0.31063400  1.0
  O  O15  1  0.37143100  0.22798200  0.56240100  1.0
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