KEu2CuS6
High-Entropy Materials HEAMP-ID: mp-680171 · Space group: Fddd (#70)
Basic Information
Formula
KEu2CuS6
MP-ID
mp-680171
Elements
4
Sites
40
Density
4.1745
g/cm³
Volume
953.03
ų
Cell a
21.9950
Å
Cell b
21.7157
Å
Cell c
6.8073
Å
α Angle
83.37
°
β Angle
78.73
°
γ Angle
17.90
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.29 | 10.6596 | 100.0 | (2,2,0) |
| 13.64 | 6.4904 | 2.2 | (1,0,0) |
| 14.86 | 5.9614 | 5.8 | (1,1,-1) |
| 16.63 | 5.3298 | 2.6 | (4,4,0) |
| 16.91 | 5.2442 | 5.4 | (0,1,-1) |
| 17.04 | 5.2030 | 1.2 | (2,2,-1) |
| 20.63 | 4.3048 | 32.8 | (2,3,-1) |
| 23.15 | 3.8421 | 2.5 | (4,4,-1) |
| 24.93 | 3.5715 | 11.9 | (3,2,-1) |
| 25.06 | 3.5532 | 7.8 | (6,6,0) |
| 26.62 | 3.3489 | 1.9 | (4,5,-1) |
| 27.16 | 3.2835 | 13.8 | (1,1,2) |
| 27.71 | 3.2197 | 1.6 | (0,2,-1) |
| 28.44 | 3.1380 | 30.7 | (1,1,-2) |
| 30.12 | 2.9670 | 48.2 | (5,4,-1) |
| 30.46 | 2.9343 | 1.7 | (6,6,-1) |
| 32.02 | 2.7955 | 4.9 | (3,3,-2) |
| 33.04 | 2.7110 | 2.2 | (3,4,-2) |
| 33.11 | 2.7052 | 13.6 | (2,0,2) |
| 33.63 | 2.6649 | 6.6 | (8,8,0) |
| 33.77 | 2.6540 | 1.6 | (6,7,-1) |
| 34.20 | 2.6221 | 14.6 | (0,2,-2) |
| 37.28 | 2.4123 | 1.3 | (2,4,-2) |
| 37.29 | 2.4115 | 30.3 | (5,5,-2) |
Energy Properties
Formation Energy/atom
-1.38692
eV/atom
Energy/atom
-6.45004
eV/atom
Energy above Hull
0.0455
eV/atom
Uncorrected Energy
-6.1482
eV/atom
Volume/atom
23.83
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
48.0000
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.050370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
1.0670
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.106%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6830
smaller = more stable mixing
VEC
6.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.280
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-680171
Reference Citation
The crystal structure and related material properties of KEu2CuS6 were obtained from the Materials Project database (MP-ID: mp-680171, 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
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Raw CIF Data
# generated using pymatgen
data_KEu2CuS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.99498357
_cell_length_b 21.71574215
_cell_length_c 6.80730655
_cell_angle_alpha 83.37029800
_cell_angle_beta 78.72564323
_cell_angle_gamma 17.90405877
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEu2CuS6
_chemical_formula_sum 'K4 Eu8 Cu4 S24'
_cell_volume 953.03078633
_cell_formula_units_Z 4
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 0.99897400 0.50102600 0.99897400 1.0
K K1 1 0.50102600 0.99897400 0.50102600 1.0
K K2 1 0.74897400 0.25102600 0.74897400 1.0
K K3 1 0.25102600 0.74897400 0.25102600 1.0
Eu Eu4 1 0.34065600 0.34065600 0.15934400 1.0
Eu Eu5 1 0.90934400 0.90934400 0.09065600 1.0
Eu Eu6 1 0.59320700 0.59320700 0.40679300 1.0
Eu Eu7 1 0.84320700 0.84320700 0.65679300 1.0
Eu Eu8 1 0.09065600 0.09065600 0.90934400 1.0
Eu Eu9 1 0.15934400 0.15934400 0.34065600 1.0
Eu Eu10 1 0.40679300 0.40679300 0.59320700 1.0
Eu Eu11 1 0.65679300 0.65679300 0.84320700 1.0
Cu Cu12 1 0.83434600 0.83434600 0.16565400 1.0
Cu Cu13 1 0.08434600 0.08434600 0.41565400 1.0
Cu Cu14 1 0.41565400 0.41565400 0.08434600 1.0
Cu Cu15 1 0.16565400 0.16565400 0.83434600 1.0
S S16 1 0.37588000 0.90419800 0.62718900 1.0
S S17 1 0.64092600 0.94929300 0.05253600 1.0
S S18 1 0.90419800 0.37588000 0.09273300 1.0
S S19 1 0.89275600 0.19746400 0.30070700 1.0
S S20 1 0.05253600 0.35724400 0.64092600 1.0
S S21 1 0.11100800 0.78543200 0.70412400 1.0
S S22 1 0.70412400 0.39943500 0.11100800 1.0
S S23 1 0.60907400 0.30070700 0.19746400 1.0
S S24 1 0.35724400 0.05253600 0.94929300 1.0
S S25 1 0.62281100 0.15726700 0.87412000 1.0
S S26 1 0.46456800 0.13899200 0.85056500 1.0
S S27 1 0.54587600 0.85056500 0.13899200 1.0
S S28 1 0.09273300 0.62718900 0.90419800 1.0
S S29 1 0.39943500 0.70412400 0.78543200 1.0
S S30 1 0.78543200 0.11100800 0.39943500 1.0
S S31 1 0.87412000 0.34580200 0.62281100 1.0
S S32 1 0.62718900 0.09273300 0.37588000 1.0
S S33 1 0.94929300 0.64092600 0.35724400 1.0
S S34 1 0.34580200 0.87412000 0.15726700 1.0
S S35 1 0.13899200 0.46456800 0.54587600 1.0
S S36 1 0.19746400 0.89275600 0.60907400 1.0
S S37 1 0.30070700 0.60907400 0.89275600 1.0
S S38 1 0.85056500 0.54587600 0.46456800 1.0
S S39 1 0.15726700 0.62281100 0.34580200 1.0
