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PbC2(SN)2

Elasticity Data ELA

MP-ID: mp-20605 · Space group: C2/c (#15)

Basic Information

Formula
PbC2(SN)2
MP-ID
mp-20605
Elements
4
Sites
14
Density
3.8998
g/cm³
Volume
275.38
ų
Cell a
6.0070
Å
Cell b
6.0070
Å
Cell c
8.3507
Å
α Angle
89.92
°
β Angle
89.92
°
γ Angle
66.05
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
16.15 5.4897 100.0 (1,0,0)
17.61 5.0365 64.2 (1,1,0)
19.34 4.5893 54.5 (1,0,1)
19.36 4.5852 38.4 (1,0,-1)
21.28 4.1753 66.4 (0,0,2)
26.81 3.3249 77.4 (1,0,2)
26.84 3.3218 13.6 (1,0,-2)
27.24 3.2738 4.6 (1,-1,0)
27.73 3.2172 6.2 (1,1,2)
27.78 3.2116 38.5 (1,1,-2)
29.30 3.0479 38.9 (1,-1,1)
29.91 2.9877 64.4 (2,1,0)
31.79 2.8145 25.7 (2,1,1)
31.83 2.8117 5.5 (2,1,-1)
34.38 2.6084 47.2 (2,0,1)
34.40 2.6069 46.7 (2,0,-1)
34.82 2.5763 8.9 (1,-1,2)
35.65 2.5183 18.8 (2,2,0)
36.17 2.4836 14.3 (1,0,3)
36.20 2.4817 25.5 (1,0,-3)
36.97 2.4316 18.5 (2,1,2)
37.03 2.4279 32.7 (2,1,-2)
39.30 2.2926 1.9 (2,0,-2)
41.86 2.1581 16.9 (2,2,2)
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Energy Properties

Formation Energy/atom
-0.13855
eV/atom
Energy/atom
-6.87083
eV/atom
Energy above Hull
0.1476
eV/atom
Uncorrected Energy
-6.6240
eV/atom
Volume/atom
19.67
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.652
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
26.314
GPa
GVRH
10.896
GPa
Young's Modulus E
28.723
GPa
Poisson Ratio ν
0.318
Pugh Ratio K/G
2.415
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.312
Lame λ
19.050
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.286
Element Family
Metalloid-Nonmetal
Solute Fraction
0.714
Interstitial Fraction
0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3120
Homogeneous Poisson ν
0.3180
Debye Temperature
206.3
K
Sound Velocity
1,871.4
m/s
Homogeneity
0.3180

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20605
Reference Citation

The crystal structure and related material properties of PbC2(SN)2 were obtained from the Materials Project database (MP-ID: mp-20605, 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_PbC2(SN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00701931
_cell_length_b   6.00701931
_cell_length_c   8.35064506
_cell_angle_alpha   89.91502589
_cell_angle_beta   89.91502589
_cell_angle_gamma   66.04769992
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbC2(SN)2
_chemical_formula_sum   'Pb2 C4 S4 N4'
_cell_volume   275.37744135
_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
  Pb  Pb0  1  0.89587200  0.10412800  0.25000000  1.0
  Pb  Pb1  1  0.10412800  0.89587200  0.75000000  1.0
  C  C2  1  0.51726200  0.24462700  0.60277200  1.0
  C  C3  1  0.48273800  0.75537300  0.39722800  1.0
  C  C4  1  0.24462700  0.51726200  0.10277200  1.0
  C  C5  1  0.75537300  0.48273800  0.89722800  1.0
  S  S6  1  0.23966200  0.35179400  0.67037900  1.0
  S  S7  1  0.35179400  0.23966200  0.17037900  1.0
  S  S8  1  0.64820600  0.76033800  0.82962100  1.0
  S  S9  1  0.76033800  0.64820600  0.32962100  1.0
  N  N10  1  0.16253400  0.72169800  0.05445800  1.0
  N  N11  1  0.83746600  0.27830200  0.94554200  1.0
  N  N12  1  0.72169800  0.16253400  0.55445800  1.0
  N  N13  1  0.27830200  0.83746600  0.44554200  1.0
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