BiS3
Traditional Materials TRAMP-ID: mp-1183481 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BiS3
MP-ID
mp-1183481
Elements
2
Sites
8
Density
5.9572
g/cm³
Volume
170.13
ų
Cell a
7.0799
Å
Cell b
7.0799
Å
Cell c
3.9193
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.45 | 6.1313 | 43.4 | (1,0,-1,0) |
| 25.16 | 3.5399 | 57.7 | (2,-1,-1,0) |
| 27.00 | 3.3023 | 75.5 | (1,0,-1,1) |
| 29.13 | 3.0657 | 10.9 | (2,-2,0,0) |
| 29.13 | 3.0657 | 21.7 | (2,0,-2,0) |
| 37.24 | 2.4147 | 100.0 | (2,0,-2,1) |
| 38.86 | 2.3174 | 7.9 | (3,-1,-2,0) |
| 38.86 | 2.3174 | 4.0 | (2,1,-3,0) |
| 44.32 | 2.0438 | 4.6 | (3,-3,0,0) |
| 44.32 | 2.0438 | 9.2 | (3,0,-3,0) |
| 45.47 | 1.9948 | 24.3 | (3,-1,-2,1) |
| 45.47 | 1.9948 | 12.1 | (2,1,-3,1) |
| 46.33 | 1.9596 | 11.8 | (0,0,0,2) |
| 48.79 | 1.8666 | 4.8 | (1,0,-1,2) |
| 51.64 | 1.7700 | 16.9 | (4,-2,-2,0) |
| 51.64 | 1.7700 | 8.5 | (2,2,-4,0) |
| 53.44 | 1.7145 | 16.5 | (2,-1,-1,2) |
| 53.92 | 1.7005 | 3.7 | (4,-1,-3,0) |
| 55.67 | 1.6511 | 10.2 | (2,0,-2,2) |
| 59.23 | 1.5600 | 19.1 | (4,-1,-3,1) |
| 60.39 | 1.5328 | 1.3 | (4,-4,0,0) |
| 60.39 | 1.5328 | 2.6 | (4,0,-4,0) |
| 62.02 | 1.4964 | 4.2 | (3,-1,-2,2) |
| 62.02 | 1.4964 | 2.1 | (2,1,-3,2) |
Energy Properties
Formation Energy/atom
0.20513
eV/atom
Energy/atom
-20.44597
eV/atom
Energy above Hull
0.4643
eV/atom
Uncorrected Energy
-3.6785
eV/atom
Volume/atom
21.27
ų
c/a Ratio
0.5536
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
S · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183481
Reference Citation
The crystal structure and related material properties of BiS3 were obtained from the Materials Project database (MP-ID: mp-1183481, 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_BiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07986480
_cell_length_b 7.07986480
_cell_length_c 3.91928400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000745
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiS3
_chemical_formula_sum 'Bi2 S6'
_cell_volume 170.13249145
_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 0.33333300 0.66666700 0.75000000 1.0
Bi Bi1 1 0.66666700 0.33333300 0.25000000 1.0
S S2 1 0.16048900 0.32097900 0.25000000 1.0
S S3 1 0.67902100 0.83951100 0.25000000 1.0
S S4 1 0.16048900 0.83951100 0.25000000 1.0
S S5 1 0.83951100 0.67902100 0.75000000 1.0
S S6 1 0.32097900 0.16048900 0.75000000 1.0
S S7 1 0.83951100 0.16048900 0.75000000 1.0
