Cu4Bi5PbS11
High-Entropy Materials HEAMP-ID: mp-672295 · Space group: C2/m (#12)
Basic Information
Formula
Cu4Bi5PbS11
MP-ID
mp-672295
Elements
4
Sites
42
Density
6.4890
g/cm³
Volume
951.44
ų
Cell a
9.0742
Å
Cell b
9.0742
Å
Cell c
27.1940
Å
α Angle
87.86
°
β Angle
87.86
°
γ Angle
25.16
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 3.25 | 27.1741 | 7.6 | (0,0,1) |
| 6.51 | 13.5870 | 5.3 | (0,0,2) |
| 11.72 | 7.5490 | 3.5 | (1,1,2) |
| 13.72 | 6.4550 | 4.8 | (1,1,3) |
| 14.26 | 6.2121 | 27.3 | (1,1,-3) |
| 16.31 | 5.4348 | 5.0 | (0,0,5) |
| 18.83 | 4.7125 | 1.3 | (1,1,5) |
| 19.49 | 4.5540 | 1.4 | (1,1,-5) |
| 19.60 | 4.5290 | 4.0 | (0,0,6) |
| 20.07 | 4.4249 | 6.1 | (2,2,0) |
| 20.21 | 4.3942 | 12.1 | (2,2,1) |
| 20.46 | 4.3410 | 1.3 | (2,2,-1) |
| 20.87 | 4.2557 | 7.4 | (2,2,2) |
| 21.70 | 4.0959 | 1.7 | (1,1,6) |
| 22.02 | 4.0374 | 8.0 | (2,2,3) |
| 22.39 | 3.9705 | 10.4 | (1,1,-6) |
| 22.91 | 3.8820 | 3.8 | (0,0,7) |
| 23.26 | 3.8245 | 1.5 | (1,0,1) |
| 23.31 | 3.8156 | 4.0 | (1,0,-1) |
| 23.92 | 3.7198 | 9.3 | (1,0,2) |
| 24.03 | 3.7035 | 6.2 | (1,0,-2) |
| 24.42 | 3.6444 | 63.3 | (2,2,-4) |
| 24.69 | 3.6062 | 1.7 | (1,1,7) |
| 25.16 | 3.5391 | 17.2 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.54433
eV/atom
Energy/atom
-4.59533
eV/atom
Energy above Hull
0.0270
eV/atom
Uncorrected Energy
-4.3319
eV/atom
Volume/atom
22.65
ų
c/a Ratio
2.9969
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.524
Element Family
Metalloid-Nonmetal
Solute Fraction
0.476
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1412
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4882
J/mol·K
Ω Parameter
0.1723
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.683%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3004
smaller = more stable mixing
VEC
6.619
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.161
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8232
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672295
Reference Citation
The crystal structure and related material properties of Cu4Bi5PbS11 were obtained from the Materials Project database (MP-ID: mp-672295, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Cu4Bi5PbS11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07417290
_cell_length_b 9.07417290
_cell_length_c 27.19403970
_cell_angle_alpha 87.85562497
_cell_angle_beta 87.85562497
_cell_angle_gamma 25.16462998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4Bi5PbS11
_chemical_formula_sum 'Cu8 Bi10 Pb2 S22'
_cell_volume 951.44296448
_cell_formula_units_Z 2
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
Cu Cu0 1 0.37099800 0.37099800 0.42213100 1.0
Cu Cu1 1 0.30463600 0.30463600 0.78750400 1.0
Cu Cu2 1 0.69536400 0.69536400 0.21249600 1.0
Cu Cu3 1 0.79843200 0.79843200 0.02620100 1.0
Cu Cu4 1 0.49111700 0.49111700 0.76664400 1.0
Cu Cu5 1 0.50888300 0.50888300 0.23335600 1.0
Cu Cu6 1 0.20156800 0.20156800 0.97379900 1.0
Cu Cu7 1 0.62900200 0.62900200 0.57786900 1.0
Bi Bi8 1 0.31529500 0.31529500 0.55224900 1.0
Bi Bi9 1 0.94078800 0.94078800 0.65544700 1.0
Bi Bi10 1 0.17107000 0.17107000 0.70529800 1.0
Bi Bi11 1 0.37240600 0.37240600 0.15039600 1.0
Bi Bi12 1 0.82893000 0.82893000 0.29470200 1.0
Bi Bi13 1 0.62759400 0.62759400 0.84960400 1.0
Bi Bi14 1 0.12825300 0.12825300 0.10010000 1.0
Bi Bi15 1 0.05921200 0.05921200 0.34455300 1.0
Bi Bi16 1 0.68470500 0.68470500 0.44775100 1.0
Bi Bi17 1 0.87174700 0.87174700 0.89990000 1.0
Pb Pb18 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb19 1 0.00000000 0.00000000 0.50000000 1.0
S S20 1 0.84590700 0.84590700 0.46610000 1.0
S S21 1 0.98814300 0.98814300 0.07699000 1.0
S S22 1 0.93886900 0.93886900 0.22743500 1.0
S S23 1 0.26432000 0.26432000 0.22218700 1.0
S S24 1 0.59612000 0.59612000 0.65818300 1.0
S S25 1 0.53768600 0.53768600 0.42558900 1.0
S S26 1 0.40388000 0.40388000 0.34181700 1.0
S S27 1 0.73568000 0.73568000 0.77781300 1.0
S S28 1 0.79019400 0.79019400 0.11015600 1.0
S S29 1 0.01185700 0.01185700 0.92301000 1.0
S S30 1 0.66167700 0.66167700 0.01150800 1.0
S S31 1 0.59330200 0.59330200 0.16379800 1.0
S S32 1 0.20980600 0.20980600 0.88984400 1.0
S S33 1 0.40669800 0.40669800 0.83620200 1.0
S S34 1 0.61007800 0.61007800 0.28508900 1.0
S S35 1 0.06113100 0.06113100 0.77256500 1.0
S S36 1 0.33832300 0.33832300 0.98849200 1.0
S S37 1 0.79854100 0.79854100 0.62093200 1.0
S S38 1 0.46231400 0.46231400 0.57441100 1.0
S S39 1 0.20145900 0.20145900 0.37906800 1.0
S S40 1 0.38992200 0.38992200 0.71491100 1.0
S S41 1 0.15409300 0.15409300 0.53390000 1.0
