Basic Information
Formula
KEuS2
MP-ID
mp-1018137
Elements
3
Sites
4
Density
3.8316
g/cm³
Volume
110.59
ų
Cell a
4.2015
Å
Cell b
4.2015
Å
Cell c
7.6301
Å
α Angle
74.02
°
β Angle
74.02
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.23 | 7.2343 | 64.8 | (0,0,1) |
| 24.61 | 3.6171 | 14.6 | (0,0,2) |
| 24.81 | 3.5885 | 8.3 | (0,1,0) |
| 24.81 | 3.5885 | 16.6 | (1,0,0) |
| 25.83 | 3.4498 | 33.6 | (1,1,0) |
| 29.56 | 3.0220 | 100.0 | (1,0,-1) |
| 32.10 | 2.7885 | 2.7 | (0,1,2) |
| 32.10 | 2.7885 | 5.3 | (1,0,2) |
| 37.29 | 2.4114 | 1.1 | (0,0,3) |
| 38.13 | 2.3599 | 17.8 | (1,0,-2) |
| 41.52 | 2.1749 | 34.2 | (1,0,3) |
| 43.06 | 2.1008 | 23.5 | (1,-1,0) |
| 43.06 | 2.1008 | 11.8 | (2,1,1) |
| 44.93 | 2.0174 | 11.1 | (1,-1,1) |
| 44.93 | 2.0174 | 5.5 | (2,1,0) |
| 48.86 | 1.8639 | 3.0 | (0,1,-3) |
| 48.86 | 1.8639 | 6.0 | (1,0,-3) |
| 50.22 | 1.8166 | 6.6 | (1,2,-1) |
| 50.22 | 1.8166 | 6.6 | (2,1,3) |
| 50.33 | 1.8129 | 1.4 | (0,2,1) |
| 50.33 | 1.8129 | 2.7 | (2,0,1) |
| 50.46 | 1.8086 | 5.3 | (0,0,4) |
| 50.89 | 1.7943 | 1.9 | (0,2,0) |
| 50.89 | 1.7943 | 3.7 | (2,0,0) |
Energy Properties
Formation Energy/atom
-1.79897
eV/atom
Energy/atom
-16.95078
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.9508
eV/atom
Volume/atom
27.65
ų
c/a Ratio
1.8160
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.054250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.562%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7964
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018137
Reference Citation
The crystal structure and related material properties of KEuS2 were obtained from the Materials Project database (MP-ID: mp-1018137, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_KEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20149585
_cell_length_b 4.20149658
_cell_length_c 7.63010634
_cell_angle_alpha 74.01870900
_cell_angle_beta 74.01870730
_cell_angle_gamma 60.00001090
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuS2
_chemical_formula_sum 'K1 Eu1 S2'
_cell_volume 110.59410862
_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
Eu Eu1 1 0.00000000 0.00000000 -0.00000000 1.0
S S2 1 0.73498292 0.73498292 0.79505125 1.0
S S3 1 0.26501708 0.26501708 0.20494875 1.0
