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K2LiMn2O4

High-Entropy Materials HEA

MP-ID: mp-762634 · Space group: C2/c (#15)

Basic Information

Formula
K2LiMn2O4
MP-ID
mp-762634
Elements
4
Sites
18
Density
3.1057
g/cm³
Volume
276.98
ų
Cell a
6.5066
Å
Cell b
6.5758
Å
Cell c
6.5065
Å
α Angle
93.19
°
β Angle
86.58
°
γ Angle
86.82
°
Space Group
C2/c
Point Group
2/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
18.67 4.7521 21.0 (0,1,-1)
18.67 4.7518 21.0 (1,1,0)
18.74 4.7360 2.7 (1,0,1)
19.82 4.4790 29.5 (1,-1,0)
19.82 4.4787 29.5 (0,1,1)
19.97 4.4468 100.0 (1,0,-1)
27.21 3.2771 40.7 (0,2,0)
27.51 3.2418 5.5 (2,0,0)
27.51 3.2418 5.5 (0,0,2)
30.02 2.9766 3.5 (0,1,-2)
30.02 2.9765 3.5 (2,1,0)
30.03 2.9754 4.2 (2,0,1)
30.03 2.9754 4.2 (1,0,2)
31.30 2.8576 20.6 (1,-2,0)
31.30 2.8574 20.6 (0,2,1)
31.50 2.8399 21.7 (2,-1,0)
31.50 2.8398 21.7 (0,1,2)
31.62 2.8292 64.2 (2,0,-1)
31.62 2.8292 64.2 (1,0,-2)
32.60 2.7466 60.1 (1,2,-1)
32.71 2.7375 56.3 (1,-1,2)
32.72 2.7373 56.3 (2,1,1)
33.24 2.6950 42.5 (1,-2,1)
33.25 2.6947 42.5 (1,2,1)
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Energy Properties

Formation Energy/atom
-1.80082
eV/atom
Energy/atom
-6.49944
eV/atom
Energy above Hull
0.0928
eV/atom
Uncorrected Energy
-5.8234
eV/atom
Volume/atom
15.39
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
0.0001
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
1.8388
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.061%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1682
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.804
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-762634
Reference Citation

The crystal structure and related material properties of K2LiMn2O4 were obtained from the Materials Project database (MP-ID: mp-762634, 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_K2LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50657656
_cell_length_b   6.57582237
_cell_length_c   6.50650072
_cell_angle_alpha   93.19113969
_cell_angle_beta   86.58059569
_cell_angle_gamma   86.81614209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiMn2O4
_chemical_formula_sum   'K4 Li2 Mn4 O8'
_cell_volume   276.97693745
_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
  K  K0  1  0.97917500  0.25000100  0.97916900  1.0
  K  K1  1  0.02082600  0.75000600  0.02084200  1.0
  K  K2  1  0.50000600  0.99998500  0.00000300  1.0
  K  K3  1  0.00000400  0.50000200  0.50000100  1.0
  Li  Li4  1  0.35472700  0.25001000  0.35471800  1.0
  Li  Li5  1  0.64527500  0.74998600  0.64528200  1.0
  Mn  Mn6  1  0.18924600  0.96737000  0.58175100  1.0
  Mn  Mn7  1  0.41826600  0.46735400  0.81072800  1.0
  Mn  Mn8  1  0.58177800  0.53261200  0.18925800  1.0
  Mn  Mn9  1  0.81068800  0.03266700  0.41827000  1.0
  O  O10  1  0.31001600  0.44458700  0.11647600  1.0
  O  O11  1  0.11642700  0.05541400  0.31008400  1.0
  O  O12  1  0.88355400  0.94459900  0.68990300  1.0
  O  O13  1  0.69000000  0.55540100  0.88351300  1.0
  O  O14  1  0.66596600  0.25689000  0.29077200  1.0
  O  O15  1  0.70923600  0.75697000  0.33408000  1.0
  O  O16  1  0.29077300  0.24303800  0.66592400  1.0
  O  O17  1  0.33403600  0.74310600  0.70922500  1.0
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