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Li7Mn2(CoO4)3

High-Entropy Materials HEA

MP-ID: mp-1175057 · Space group: P1 (#1)

Basic Information

Formula
Li7Mn2(CoO4)3
MP-ID
mp-1175057
Elements
4
Sites
24
Density
4.0080
g/cm³
Volume
218.45
ų
Cell a
3.0095
Å
Cell b
5.0183
Å
Cell c
14.6520
Å
α Angle
82.27
°
β Angle
85.11
°
γ Angle
88.49
°
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
6.11 14.4692 25.8 (0,0,1)
12.23 7.2346 7.6 (0,0,2)
17.84 4.9721 5.5 (0,1,0)
18.08 4.9068 4.9 (0,1,1)
18.40 4.8231 100.0 (0,0,3)
19.64 4.5212 4.6 (0,1,-1)
20.28 4.3781 3.2 (0,1,2)
23.01 3.8650 3.1 (0,1,-2)
23.94 3.7175 1.9 (0,1,3)
27.42 3.2527 1.7 (0,1,-3)
28.52 3.1296 1.1 (0,1,4)
29.80 2.9982 1.0 (1,0,0)
29.93 2.9852 1.1 (1,0,1)
30.90 2.8938 1.0 (0,0,5)
34.71 2.5848 17.6 (1,1,0)
35.73 2.5128 13.9 (1,-1,1)
36.63 2.4534 11.1 (0,2,2)
37.09 2.4242 3.7 (1,1,3)
37.29 2.4115 3.6 (0,0,6)
37.41 2.4039 3.5 (1,-1,-2)
37.51 2.3976 3.5 (0,2,-1)
41.90 2.1559 33.6 (1,1,-3)
43.37 2.0866 30.1 (1,-1,4)
44.79 2.0233 26.4 (0,2,5)
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Energy Properties

Formation Energy/atom
-1.66111
eV/atom
Energy/atom
-6.34704
eV/atom
Energy above Hull
0.3018
eV/atom
Uncorrected Energy
-5.6598
eV/atom
Volume/atom
9.10
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
0.0651
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.000300
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
1.1730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7519
J/mol·K
Ω Parameter
0.4775
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.336%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1055
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.360
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8461
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1175057
Reference Citation

The crystal structure and related material properties of Li7Mn2(CoO4)3 were obtained from the Materials Project database (MP-ID: mp-1175057, 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_Li7Mn2(CoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00951900
_cell_length_b   5.01828491
_cell_length_c   14.65201094
_cell_angle_alpha   82.26619018
_cell_angle_beta   85.10562690
_cell_angle_gamma   88.48945107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Mn2(CoO4)3
_chemical_formula_sum   'Li7 Mn2 Co3 O12'
_cell_volume   218.44665807
_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  0.09578200  0.42335500  0.82327100  1.0
  Li  Li1  1  0.75269900  0.75590500  0.50612500  1.0
  Li  Li2  1  0.41285100  0.08164300  0.17021600  1.0
  Li  Li3  1  0.58738900  0.91265200  0.82295600  1.0
  Li  Li4  1  0.23892100  0.24601900  0.50655200  1.0
  Li  Li5  1  0.91227900  0.58030900  0.17024200  1.0
  Li  Li6  1  0.16647000  0.83315200  0.66557500  1.0
  Mn  Mn7  1  0.00226900  0.99998700  0.99877900  1.0
  Mn  Mn8  1  0.50214500  0.50004000  0.99847400  1.0
  Co  Co9  1  0.66674400  0.33326300  0.66554300  1.0
  Co  Co10  1  0.33098800  0.66603700  0.33576700  1.0
  Co  Co11  1  0.83073800  0.16607100  0.33611700  1.0
  O  O12  1  0.57703300  0.20934300  0.92235100  1.0
  O  O13  1  0.19040400  0.51730500  0.59415500  1.0
  O  O14  1  0.86283100  0.88176800  0.25792500  1.0
  O  O15  1  0.07885200  0.71386000  0.91956700  1.0
  O  O16  1  0.70697100  0.07596700  0.59122700  1.0
  O  O17  1  0.36296400  0.38045900  0.25767300  1.0
  O  O18  1  0.62665100  0.59177100  0.74042900  1.0
  O  O19  1  0.30058100  0.95161900  0.41339500  1.0
  O  O20  1  0.92402200  0.28797100  0.07778200  1.0
  O  O21  1  0.14297800  0.14888900  0.73771400  1.0
  O  O22  1  0.80247900  0.45535500  0.41088100  1.0
  O  O23  1  0.42495800  0.78726100  0.07728300  1.0
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