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Li9Mn2Co5O16

High-Entropy Materials HEA

MP-ID: mp-1175799 · Space group: P-1 (#2)

Basic Information

Formula
Li9Mn2Co5O16
MP-ID
mp-1175799
Elements
4
Sites
32
Density
4.1502
g/cm³
Volume
289.28
ų
Cell a
2.9443
Å
Cell b
9.9920
Å
Cell c
10.3830
Å
α Angle
106.73
°
β Angle
98.09
°
γ Angle
90.33
°
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
8.99 9.8333 4.5 (0,0,1)
9.25 9.5579 5.7 (0,1,0)
10.87 8.1419 3.2 (0,1,-1)
14.69 6.0312 3.6 (0,1,1)
17.72 5.0058 2.9 (0,1,-2)
18.04 4.9167 1.4 (0,0,2)
18.12 4.8958 100.0 (0,2,-1)
22.62 3.9308 1.2 (0,1,2)
26.78 3.3287 1.0 (0,3,-1)
27.21 3.2778 1.8 (0,0,3)
29.62 3.0156 1.6 (0,2,2)
31.32 2.8556 3.6 (0,1,3)
34.94 2.5683 1.3 (0,1,-4)
35.74 2.5125 12.9 (1,-1,-2)
35.85 2.5052 13.1 (1,1,1)
36.55 2.4583 11.2 (0,0,4)
36.71 2.4479 4.2 (0,4,-2)
37.53 2.3968 3.2 (0,2,3)
37.64 2.3896 3.4 (1,-1,2)
37.71 2.3854 3.4 (1,1,-3)
37.86 2.3762 1.2 (0,3,2)
42.85 2.1104 27.8 (1,-3,-1)
43.10 2.0989 27.2 (1,3,0)
44.41 2.0400 23.8 (0,2,-5)
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Energy Properties

Formation Energy/atom
-1.77129
eV/atom
Energy/atom
-6.46938
eV/atom
Energy above Hull
0.1373
eV/atom
Uncorrected Energy
-5.7657
eV/atom
Volume/atom
9.04
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
9.9996
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.034570
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
1.1667
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6997
J/mol·K
Ω Parameter
0.4598
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.185%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0932
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.101
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8416
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1175799
Reference Citation

The crystal structure and related material properties of Li9Mn2Co5O16 were obtained from the Materials Project database (MP-ID: mp-1175799, 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_Li9Mn2Co5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94428300
_cell_length_b   9.99202885
_cell_length_c   10.38296490
_cell_angle_alpha   106.72556701
_cell_angle_beta   98.08602912
_cell_angle_gamma   90.33011677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn2Co5O16
_chemical_formula_sum   'Li9 Mn2 Co5 O16'
_cell_volume   289.28439174
_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  0.56196600  0.29666600  0.62419700  1.0
  Li  Li1  1  0.04266100  0.83234900  0.61799900  1.0
  Li  Li2  1  0.95733900  0.16765100  0.38200100  1.0
  Li  Li3  1  0.43803400  0.70333400  0.37580300  1.0
  Li  Li4  1  0.31172800  0.05037300  0.12199000  1.0
  Li  Li5  1  0.81054600  0.56332300  0.12177700  1.0
  Li  Li6  1  0.68827200  0.94962700  0.87801000  1.0
  Li  Li7  1  0.18945400  0.43667700  0.87822300  1.0
  Li  Li8  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn9  1  0.61626100  0.62496200  0.74874400  1.0
  Mn  Mn10  1  0.38373900  0.37503800  0.25125600  1.0
  Co  Co11  1  0.10936900  0.11346600  0.73238000  1.0
  Co  Co12  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co13  1  0.89063100  0.88653400  0.26762000  1.0
  Co  Co14  1  0.74552600  0.24572000  0.98540800  1.0
  Co  Co15  1  0.25447400  0.75428000  0.01459200  1.0
  O  O16  1  0.08243000  0.48831600  0.68516700  1.0
  O  O17  1  0.58776100  0.97423700  0.69345200  1.0
  O  O18  1  0.47019400  0.36670900  0.44024900  1.0
  O  O19  1  0.96377800  0.83911800  0.42471300  1.0
  O  O20  1  0.85579600  0.24288800  0.19648200  1.0
  O  O21  1  0.33974100  0.71673600  0.17769500  1.0
  O  O22  1  0.21943600  0.10468500  0.94048700  1.0
  O  O23  1  0.70609700  0.60078300  0.92557300  1.0
  O  O24  1  0.03622200  0.16088200  0.57528700  1.0
  O  O25  1  0.52980600  0.63329100  0.55975100  1.0
  O  O26  1  0.41223900  0.02576300  0.30654800  1.0
  O  O27  1  0.91757000  0.51168400  0.31483300  1.0
  O  O28  1  0.78056400  0.89531500  0.05951300  1.0
  O  O29  1  0.29390300  0.39921700  0.07442700  1.0
  O  O30  1  0.14420400  0.75711200  0.80351800  1.0
  O  O31  1  0.66025900  0.28326400  0.82230500  1.0
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