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KCu2(SO5)2

High-Entropy Materials HEA

MP-ID: mp-1103698 · Space group: C2/m (#12)

Basic Information

Formula
KCu2(SO5)2
MP-ID
mp-1103698
Elements
4
Sites
15
Density
3.0435
g/cm³
Volume
212.95
ų
Cell a
5.5663
Å
Cell b
5.5663
Å
Cell c
8.6574
Å
α Angle
65.04
°
β Angle
65.04
°
γ Angle
66.99
°
Space Group
C2/m
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
11.85 7.4670 100.0 (0,0,1)
18.20 4.8744 24.1 (1,0,0)
18.42 4.8171 21.3 (1,0,1)
19.13 4.6391 43.9 (1,1,1)
22.20 4.0036 3.2 (1,1,0)
22.92 3.8803 88.5 (1,1,2)
23.83 3.7335 12.2 (0,0,2)
24.70 3.6049 4.6 (1,0,-1)
25.18 3.5361 57.5 (1,0,2)
30.20 2.9594 47.9 (1,1,-1)
31.27 2.8602 21.8 (1,1,3)
31.49 2.8410 53.4 (1,-1,1)
32.79 2.7316 28.0 (2,1,1)
33.16 2.7014 7.0 (2,1,2)
34.47 2.6021 15.7 (1,0,-2)
35.03 2.5613 42.0 (2,0,1)
36.09 2.4890 1.7 (0,0,3)
36.71 2.4480 1.5 (2,1,0)
36.88 2.4372 16.2 (2,0,0)
37.34 2.4086 30.6 (2,0,2)
37.73 2.3842 6.4 (2,1,3)
37.93 2.3722 4.9 (1,-1,2)
38.82 2.3195 2.8 (2,2,2)
40.31 2.2373 2.0 (2,2,1)
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Energy Properties

Formation Energy/atom
-1.49759
eV/atom
Energy/atom
-5.96987
eV/atom
Energy above Hull
0.0274
eV/atom
Uncorrected Energy
-5.5119
eV/atom
Volume/atom
14.20
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
1.0010
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004700
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9882
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2155
J/mol·K
Ω Parameter
1.5325
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7923
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.564
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7128
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103698
Reference Citation

The crystal structure and related material properties of KCu2(SO5)2 were obtained from the Materials Project database (MP-ID: mp-1103698, 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_KCu2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56633835
_cell_length_b   5.56633835
_cell_length_c   8.65741721
_cell_angle_alpha   65.03771049
_cell_angle_beta   65.03771049
_cell_angle_gamma   66.99330958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2(SO5)2
_chemical_formula_sum   'K1 Cu2 S2 O10'
_cell_volume   212.95464427
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  S  S3  1  0.06520700  0.06520700  0.72772800  1.0
  S  S4  1  0.93479300  0.93479300  0.27227200  1.0
  O  O5  1  0.16418300  0.16418300  0.81635600  1.0
  O  O6  1  0.83581700  0.83581700  0.18364400  1.0
  O  O7  1  0.16567100  0.16567100  0.53269600  1.0
  O  O8  1  0.83432900  0.83432900  0.46730400  1.0
  O  O9  1  0.75068700  0.15915100  0.78051700  1.0
  O  O10  1  0.15915100  0.75068700  0.78051700  1.0
  O  O11  1  0.24931300  0.84084900  0.21948300  1.0
  O  O12  1  0.84084900  0.24931300  0.21948300  1.0
  O  O13  1  0.32989400  0.32989400  0.03451900  1.0
  O  O14  1  0.67010600  0.67010600  0.96548100  1.0
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