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BiS2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1042127 · Space group: I-42d (#122)

Basic Information

Formula
BiS2
MP-ID
mp-1042127
Elements
2
Sites
6
Density
4.0238
g/cm³
Volume
225.41
ų
Cell a
6.8955
Å
Cell b
6.8955
Å
Cell c
6.8955
Å
α Angle
121.74
°
β Angle
121.74
°
γ Angle
87.02
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.90 5.5743 100.0 (1,0,0)
25.88 3.4431 68.8 (1,1,0)
26.55 3.3568 12.8 (1,-1,1)
29.92 2.9861 20.5 (2,1,-1)
31.10 2.8757 37.4 (1,0,1)
35.91 2.5005 3.1 (2,2,-2)
37.91 2.3736 19.9 (0,0,2)
40.43 2.2311 20.5 (2,1,0)
41.34 2.1839 8.1 (2,-1,1)
45.22 2.0053 24.1 (3,1,-1)
46.47 1.9542 28.8 (2,0,1)
47.42 1.9171 6.0 (3,2,-2)
49.03 1.8581 6.4 (3,0,0)
49.81 1.8306 12.3 (1,0,2)
53.21 1.7215 4.6 (2,2,0)
54.69 1.6784 6.8 (2,-2,2)
55.17 1.6648 8.4 (3,2,-1)
56.62 1.6257 6.6 (2,1,1)
57.33 1.6071 7.6 (2,-1,2)
58.70 1.5729 7.3 (3,3,-2)
61.46 1.5087 6.3 (1,1,2)
61.80 1.5012 3.1 (1,-1,3)
62.25 1.4914 3.2 (4,1,-1)
63.59 1.4631 5.1 (3,0,1)
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Energy Properties

Formation Energy/atom
0.09630
eV/atom
Energy/atom
-24.76048
eV/atom
Energy above Hull
0.4418
eV/atom
Uncorrected Energy
-3.8707
eV/atom
Volume/atom
37.57
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9999
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.008870
μB/ų

Elastic Properties

KVRH
1.723
GPa
GVRH
0.576
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.350
Pugh Ratio K/G
2.991
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.944
Lame λ
1.339
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
S · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9440
Homogeneous Poisson ν
0.3500
Homogeneity
0.3500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1042127
Reference Citation

The crystal structure and related material properties of BiS2 were obtained from the Materials Project database (MP-ID: mp-1042127, 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_BiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89545514
_cell_length_b   6.89545514
_cell_length_c   6.89545514
_cell_angle_alpha   121.73703314
_cell_angle_beta   121.73703314
_cell_angle_gamma   87.01681228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiS2
_chemical_formula_sum   'Bi2 S4'
_cell_volume   225.41313396
_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
  Bi  Bi0  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi1  1  0.75000000  0.25000000  0.50000000  1.0
  S  S2  1  0.64113000  0.62500000  0.51613000  1.0
  S  S3  1  0.37500000  0.89113000  0.01613000  1.0
  S  S4  1  0.10887000  0.12500000  0.48387000  1.0
  S  S5  1  0.87500000  0.35887000  0.98387000  1.0
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