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KMnCl3O2

High-Entropy Materials HEA

MP-ID: mp-1103922 · Space group: P-1 (#2)

Basic Information

Formula
KMnCl3O2
MP-ID
mp-1103922
Elements
4
Sites
14
Density
2.2410
g/cm³
Volume
344.40
ų
Cell a
6.4761
Å
Cell b
6.7718
Å
Cell c
8.9959
Å
α Angle
107.75
°
β Angle
90.55
°
γ Angle
112.20
°
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
10.43 8.4817 30.8 (0,0,1)
14.92 5.9359 11.9 (1,0,0)
14.99 5.9118 86.0 (0,1,0)
16.40 5.4065 57.1 (1,-1,0)
16.98 5.2225 100.0 (1,0,-1)
17.84 4.9726 7.0 (1,-1,1)
19.43 4.5692 12.8 (1,0,1)
20.95 4.2409 57.4 (0,0,2)
20.98 4.2341 64.2 (1,-1,-1)
20.99 4.2334 45.6 (0,1,1)
21.33 4.1652 7.2 (0,1,-2)
24.00 3.7076 4.0 (1,0,-2)
24.29 3.6643 1.3 (1,-1,2)
25.15 3.5405 9.1 (1,1,0)
26.78 3.3294 16.6 (1,-2,1)
27.52 3.2407 1.3 (1,0,2)
27.82 3.2064 4.6 (1,-2,0)
28.48 3.1345 17.1 (0,2,-1)
29.41 3.0370 41.8 (2,-1,1)
29.97 2.9811 5.2 (2,-1,-1)
30.11 2.9680 12.0 (2,0,0)
30.16 2.9636 9.8 (0,1,-3)
30.24 2.9559 12.3 (0,2,0)
30.47 2.9337 13.2 (2,0,-1)
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Energy Properties

Formation Energy/atom
-0.90084
eV/atom
Energy/atom
-4.57726
eV/atom
Energy above Hull
0.7057
eV/atom
Uncorrected Energy
-4.1427
eV/atom
Volume/atom
24.60
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
1.9993
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.005810
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.876%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9697
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103922
Reference Citation

The crystal structure and related material properties of KMnCl3O2 were obtained from the Materials Project database (MP-ID: mp-1103922, 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_KMnCl3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47611400
_cell_length_b   6.77174560
_cell_length_c   8.99588174
_cell_angle_alpha   107.74594576
_cell_angle_beta   90.54708957
_cell_angle_gamma   112.19742588
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnCl3O2
_chemical_formula_sum   'K2 Mn2 Cl6 O4'
_cell_volume   344.39601554
_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  0.93510500  0.63496900  0.78885000  1.0
  K  K1  1  0.06489500  0.36503100  0.21115000  1.0
  Mn  Mn2  1  0.62349000  0.96917800  0.68266100  1.0
  Mn  Mn3  1  0.37651000  0.03082200  0.31733900  1.0
  Cl  Cl4  1  0.73804700  0.18921400  0.48085600  1.0
  Cl  Cl5  1  0.26195300  0.81078600  0.51914400  1.0
  Cl  Cl6  1  0.48601200  0.74476300  0.83180800  1.0
  Cl  Cl7  1  0.51398800  0.25523700  0.16819200  1.0
  Cl  Cl8  1  0.98793800  0.16514600  0.81846000  1.0
  Cl  Cl9  1  0.01206200  0.83485400  0.18154000  1.0
  O  O10  1  0.28804500  0.22764600  0.43653200  1.0
  O  O11  1  0.71195500  0.77235400  0.56346800  1.0
  O  O12  1  0.56682900  0.19227500  0.79735800  1.0
  O  O13  1  0.43317100  0.80772500  0.20264200  1.0
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