BiS
Traditional Materials TRAMP-ID: mp-1064840 · Space group: C2/m (#12)
Basic Information
Formula
BiS
MP-ID
mp-1064840
Elements
2
Sites
4
Density
4.5883
g/cm³
Volume
174.47
ų
Cell a
3.9964
Å
Cell b
3.9964
Å
Cell c
11.0504
Å
α Angle
83.86
°
β Angle
83.86
°
γ Angle
89.14
°
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 |
|---|---|---|---|
| 8.09 | 10.9252 | 100.0 | (0,0,1) |
| 16.23 | 5.4626 | 6.5 | (0,0,2) |
| 22.37 | 3.9735 | 5.7 | (1,0,0) |
| 22.99 | 3.8681 | 9.4 | (1,0,1) |
| 24.44 | 3.6417 | 21.5 | (0,0,3) |
| 24.64 | 3.6133 | 26.5 | (1,0,-1) |
| 26.30 | 3.3886 | 21.6 | (1,0,2) |
| 29.16 | 3.0627 | 7.0 | (1,0,-2) |
| 31.52 | 2.8387 | 2.9 | (1,0,3) |
| 31.61 | 2.8304 | 12.2 | (1,1,1) |
| 31.79 | 2.8149 | 7.5 | (1,1,0) |
| 31.91 | 2.8045 | 12.9 | (1,-1,0) |
| 32.79 | 2.7313 | 6.4 | (0,0,4) |
| 32.97 | 2.7164 | 7.9 | (1,-1,1) |
| 33.56 | 2.6707 | 1.4 | (1,1,2) |
| 35.15 | 2.5534 | 1.6 | (1,0,-3) |
| 36.00 | 2.4949 | 2.0 | (1,-1,2) |
| 37.33 | 2.4089 | 2.7 | (1,1,3) |
| 37.95 | 2.3711 | 2.7 | (1,0,4) |
| 38.10 | 2.3620 | 5.2 | (1,1,-2) |
| 40.60 | 2.2220 | 11.6 | (1,-1,3) |
| 42.08 | 2.1472 | 8.3 | (1,0,-4) |
| 42.52 | 2.1261 | 5.7 | (1,1,4) |
| 43.48 | 2.0811 | 3.7 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.05155
eV/atom
Energy/atom
-33.31971
eV/atom
Energy above Hull
0.2940
eV/atom
Uncorrected Energy
-4.0044
eV/atom
Volume/atom
43.62
ų
c/a Ratio
2.7651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0126
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.348
Family
Binary Alloy
Matrix Element
Bi · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1064840
Reference Citation
The crystal structure and related material properties of BiS were obtained from the Materials Project database (MP-ID: mp-1064840, 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_BiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99641514
_cell_length_b 3.99641514
_cell_length_c 11.05036499
_cell_angle_alpha 83.86280607
_cell_angle_beta 83.86280607
_cell_angle_gamma 89.13642675
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiS
_chemical_formula_sum 'Bi2 S2'
_cell_volume 174.47067767
_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 0.81082500 0.81082500 0.34270900 1.0
Bi Bi1 1 0.18917500 0.18917500 0.65729100 1.0
S S2 1 0.26639100 0.26639100 0.38559500 1.0
S S3 1 0.73360900 0.73360900 0.61440500 1.0
