Basic Information
Formula
Dy(CuS)2
MP-ID
mp-1018631
Elements
3
Sites
5
Density
6.8554
g/cm³
Volume
85.68
ų
Cell a
3.9453
Å
Cell b
3.9453
Å
Cell c
6.3560
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.93 | 6.3560 | 20.9 | (0,0,0,1) |
| 26.08 | 3.4167 | 7.3 | (1,0,-1,0) |
| 29.69 | 3.0095 | 97.6 | (1,0,-1,1) |
| 29.69 | 3.0095 | 48.8 | (1,-1,0,1) |
| 38.69 | 2.3270 | 100.0 | (1,0,-1,2) |
| 42.68 | 2.1187 | 21.6 | (0,0,0,3) |
| 46.01 | 1.9727 | 67.5 | (2,-1,-1,0) |
| 48.31 | 1.8840 | 2.0 | (1,1,-2,1) |
| 48.31 | 1.8840 | 4.0 | (2,-1,-1,1) |
| 50.70 | 1.8006 | 5.9 | (1,0,-1,3) |
| 50.70 | 1.8006 | 2.9 | (1,-1,0,3) |
| 54.77 | 1.6760 | 1.1 | (2,-1,-1,2) |
| 55.72 | 1.6498 | 16.5 | (2,0,-2,1) |
| 55.72 | 1.6498 | 8.2 | (2,-2,0,1) |
| 58.05 | 1.5890 | 1.5 | (0,0,0,4) |
| 61.64 | 1.5047 | 16.4 | (2,0,-2,2) |
| 61.64 | 1.5047 | 8.2 | (2,-2,0,2) |
| 64.55 | 1.4437 | 36.2 | (2,-1,-1,3) |
| 64.70 | 1.4408 | 13.1 | (1,0,-1,4) |
| 70.86 | 1.3299 | 2.2 | (2,0,-2,3) |
| 70.86 | 1.3299 | 1.1 | (2,-2,0,3) |
| 75.06 | 1.2656 | 6.7 | (2,1,-3,1) |
| 75.06 | 1.2656 | 13.4 | (3,-1,-2,1) |
| 77.07 | 1.2375 | 1.4 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.97829
eV/atom
Energy/atom
-14.92698
eV/atom
Energy above Hull
0.2966
eV/atom
Uncorrected Energy
-5.0168
eV/atom
Volume/atom
17.14
ų
c/a Ratio
1.6110
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.6444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.640%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5089
smaller = more stable mixing
VEC
8.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.080
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018631
Reference Citation
The crystal structure and related material properties of Dy(CuS)2 were obtained from the Materials Project database (MP-ID: mp-1018631, 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_Dy(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94531524
_cell_length_b 3.94531524
_cell_length_c 6.35603300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998719
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuS)2
_chemical_formula_sum 'Dy1 Cu2 S2'
_cell_volume 85.68015637
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.66054600 1.0
Cu Cu2 1 0.33333300 0.66666700 0.33945400 1.0
S S3 1 0.66666700 0.33333300 0.26604300 1.0
S S4 1 0.33333300 0.66666700 0.73395700 1.0
