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PbC6S6N12(ClO4)2

High-Entropy Materials HEA

MP-ID: mp-1180029 · Space group: P-1 (#2)

Basic Information

Formula
PbC6S6N12(ClO4)2
MP-ID
mp-1180029
Elements
6
Sites
35
Density
1.8592
g/cm³
Volume
749.04
ų
Cell a
11.7756
Å
Cell b
11.7772
Å
Cell c
6.1038
Å
α Angle
102.83
°
β Angle
100.83
°
γ Angle
108.94
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.27 10.6865 99.1 (1,0,0)
8.33 10.6102 67.9 (0,1,0)
9.23 9.5814 100.0 (1,-1,0)
13.83 6.4037 49.9 (1,1,0)
15.22 5.8226 35.8 (0,1,-1)
15.40 5.7555 33.9 (1,0,-1)
15.45 5.7339 32.3 (2,-1,0)
15.52 5.7102 50.5 (0,0,1)
15.55 5.6985 55.2 (1,-2,0)
16.59 5.3432 11.4 (2,0,0)
16.71 5.3051 9.4 (0,2,0)
16.77 5.2880 10.3 (1,1,-1)
17.90 4.9542 24.9 (1,-1,1)
18.26 4.8576 4.7 (1,-1,-1)
18.52 4.7907 9.8 (2,-2,0)
19.05 4.6580 35.6 (0,2,-1)
19.58 4.5332 2.2 (1,0,1)
19.77 4.4898 26.4 (0,1,1)
20.38 4.3575 13.4 (2,-1,-1)
21.36 4.1601 2.4 (1,2,0)
21.69 4.0982 18.7 (2,1,-1)
23.27 3.8218 2.7 (1,-3,0)
23.93 3.7181 11.2 (1,-2,-1)
23.98 3.7112 4.6 (2,-2,1)
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Energy Properties

Formation Energy/atom
0.50997
eV/atom
Energy/atom
-5.98326
eV/atom
Energy above Hull
1.3284
eV/atom
Uncorrected Energy
-5.8262
eV/atom
Volume/atom
21.40
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
2.0036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002670
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.343
Element Family
Metalloid-Nonmetal
Solute Fraction
0.657
Interstitial Fraction
0.514

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5742
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
13.0875
J/mol·K
Ω Parameter
5.9876
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.820%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3493
smaller = more stable mixing
VEC
4.743
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.712
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8786
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1180029
Reference Citation

The crystal structure and related material properties of PbC6S6N12(ClO4)2 were obtained from the Materials Project database (MP-ID: mp-1180029, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_PbC6S6N12(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.77557214
_cell_length_b   11.77722621
_cell_length_c   6.10379319
_cell_angle_alpha   102.82653495
_cell_angle_beta   100.82821637
_cell_angle_gamma   108.94070021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbC6S6N12(ClO4)2
_chemical_formula_sum   'Pb1 C6 S6 N12 Cl2 O8'
_cell_volume   749.03632153
_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
  Pb  Pb0  1  0.00000000  0.00000000  0.00000000  1.0
  C  C1  1  0.64019100  0.08781700  0.04797700  1.0
  C  C2  1  0.35980900  0.91218300  0.95202300  1.0
  C  C3  1  0.72781500  0.74240900  0.59505100  1.0
  C  C4  1  0.27218500  0.25759100  0.40494900  1.0
  C  C5  1  0.05605600  0.68911500  0.81493600  1.0
  C  C6  1  0.94394400  0.31088500  0.18506400  1.0
  S  S7  1  0.73994200  0.91789600  0.03246800  1.0
  S  S8  1  0.26005800  0.08210400  0.96753200  1.0
  S  S9  1  0.89749400  0.88749300  0.46419400  1.0
  S  S10  1  0.10250600  0.11250700  0.53580600  1.0
  S  S11  1  0.00254000  0.74262400  0.01899000  1.0
  S  S12  1  0.99746000  0.25737600  0.98101000  1.0
  N  N13  1  0.57755800  0.14479700  0.09677900  1.0
  N  N14  1  0.42244200  0.85520300  0.90322100  1.0
  N  N15  1  0.72233000  0.04046500  0.00277900  1.0
  N  N16  1  0.27767000  0.95953500  0.99722100  1.0
  N  N17  1  0.77127800  0.76442400  0.42456400  1.0
  N  N18  1  0.22872200  0.23557600  0.57543600  1.0
  N  N19  1  0.68258000  0.72270300  0.74963900  1.0
  N  N20  1  0.31742000  0.27729700  0.25036100  1.0
  N  N21  1  0.08681800  0.59465100  0.69021000  1.0
  N  N22  1  0.91318200  0.40534900  0.30979000  1.0
  N  N23  1  0.10545400  0.69538900  0.62544100  1.0
  N  N24  1  0.89454600  0.30461100  0.37455900  1.0
  Cl  Cl25  1  0.64581800  0.38900700  0.76682100  1.0
  Cl  Cl26  1  0.35418200  0.61099300  0.23317900  1.0
  O  O27  1  0.58256300  0.43606500  0.59940400  1.0
  O  O28  1  0.41743700  0.56393500  0.40059600  1.0
  O  O29  1  0.60507900  0.25233600  0.66321100  1.0
  O  O30  1  0.39492100  0.74766400  0.33678900  1.0
  O  O31  1  0.78110000  0.44935700  0.81733700  1.0
  O  O32  1  0.21890000  0.55064300  0.18266300  1.0
  O  O33  1  0.60709500  0.41336600  0.98039800  1.0
  O  O34  1  0.39290500  0.58663400  0.01960200  1.0
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