Basic Information
Formula
Lu(CuS)2
MP-ID
mp-1018634
Elements
3
Sites
5
Density
7.4868
g/cm³
Volume
81.22
ų
Cell a
3.9095
Å
Cell b
3.9095
Å
Cell c
6.1361
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.44 | 6.1361 | 19.1 | (0,0,0,1) |
| 26.32 | 3.3857 | 7.0 | (1,0,-1,0) |
| 30.15 | 2.9644 | 100.0 | (1,0,-1,1) |
| 39.64 | 2.2735 | 68.5 | (1,0,-1,2) |
| 44.29 | 2.0454 | 13.1 | (0,0,0,3) |
| 46.46 | 1.9547 | 45.6 | (2,-1,-1,0) |
| 48.90 | 1.8625 | 5.7 | (2,-1,-1,1) |
| 52.25 | 1.7507 | 6.2 | (1,0,-1,3) |
| 54.18 | 1.6929 | 1.2 | (2,0,-2,0) |
| 56.38 | 1.6319 | 17.1 | (2,0,-2,1) |
| 60.34 | 1.5340 | 1.3 | (0,0,0,4) |
| 62.68 | 1.4822 | 17.2 | (2,0,-2,2) |
| 66.12 | 1.4132 | 22.8 | (2,-1,-1,3) |
| 66.97 | 1.3973 | 8.6 | (1,0,-1,4) |
| 72.48 | 1.3041 | 2.4 | (2,0,-2,3) |
| 74.09 | 1.2797 | 1.1 | (3,-1,-2,0) |
| 75.96 | 1.2527 | 14.0 | (3,-1,-2,1) |
| 79.41 | 1.2068 | 3.7 | (2,-1,-1,4) |
| 81.50 | 1.1811 | 16.3 | (3,-1,-2,2) |
| 83.85 | 1.1538 | 8.1 | (1,0,-1,5) |
| 85.40 | 1.1367 | 4.4 | (2,0,-2,4) |
| 86.17 | 1.1286 | 7.4 | (3,0,-3,0) |
| 87.98 | 1.1100 | 1.3 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
-0.87089
eV/atom
Energy/atom
-16.03919
eV/atom
Energy above Hull
0.3954
eV/atom
Uncorrected Energy
-16.0392
eV/atom
Volume/atom
16.24
ų
c/a Ratio
1.5695
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.6750
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.640%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4930
smaller = more stable mixing
VEC
7.200
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-1018634
Reference Citation
The crystal structure and related material properties of Lu(CuS)2 were obtained from the Materials Project database (MP-ID: mp-1018634, 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_Lu(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90946729
_cell_length_b 3.90946729
_cell_length_c 6.13606921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(CuS)2
_chemical_formula_sum 'Lu1 Cu2 S2'
_cell_volume 81.21870304
_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
Lu Lu0 1 -0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.66482991 1.0
Cu Cu2 1 0.33333300 0.66666700 0.33517009 1.0
S S3 1 0.66666700 0.33333300 0.26004116 1.0
S S4 1 0.33333300 0.66666700 0.73995884 1.0
