B2S3
Elasticity Data ELAMP-ID: mp-866066 · Space group: R-3c (#167)
Basic Information
Formula
B2S3
MP-ID
mp-866066
Elements
2
Sites
10
Density
1.9550
g/cm³
Volume
200.15
ų
Cell a
8.3771
Å
Cell b
8.3771
Å
Cell c
8.3771
Å
α Angle
38.01
°
β Angle
38.01
°
γ Angle
38.01
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.28 | 4.3786 | 2.2 | (1,1,0) |
| 22.91 | 3.8811 | 100.0 | (2,2,2) |
| 24.26 | 3.6689 | 1.3 | (2,1,1) |
| 32.83 | 2.7283 | 8.5 | (1,0,-1) |
| 34.86 | 2.5739 | 95.2 | (2,1,0) |
| 40.41 | 2.2320 | 3.1 | (3,1,2) |
| 40.41 | 2.2320 | 6.3 | (3,2,1) |
| 46.82 | 1.9405 | 10.9 | (4,4,4) |
| 48.49 | 1.8774 | 11.0 | (4,2,3) |
| 48.49 | 1.8774 | 22.1 | (4,3,2) |
| 58.35 | 1.5813 | 3.1 | (5,4,3) |
| 58.60 | 1.5752 | 15.6 | (2,-1,-1) |
| 63.77 | 1.4596 | 24.0 | (4,1,1) |
| 69.69 | 1.3493 | 10.6 | (6,5,4) |
| 70.03 | 1.3436 | 10.4 | (3,1,-1) |
| 73.16 | 1.2937 | 2.7 | (6,6,6) |
| 73.60 | 1.2870 | 1.5 | (4,2,0) |
| 78.15 | 1.2230 | 4.5 | (6,3,3) |
| 78.15 | 1.2230 | 9.1 | (5,5,2) |
| 79.41 | 1.2067 | 7.5 | (5,3,1) |
| 87.39 | 1.1160 | 1.0 | (6,4,2) |
Energy Properties
Formation Energy/atom
-0.63001
eV/atom
Energy/atom
-5.78421
eV/atom
Energy above Hull
0.1048
eV/atom
Uncorrected Energy
-5.4824
eV/atom
Volume/atom
20.01
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.532
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0175
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
KVRH
20.061
GPa
GVRH
14.140
GPa
Young's Modulus E
34.350
GPa
Poisson Ratio ν
0.215
Pugh Ratio K/G
1.419
Vickers Hardness Est.
3.256
GPa
Ductility
Ductile
Anisotropy
211.606
Lame λ
10.634
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
211.6060
Homogeneous Poisson ν
0.2150
Debye Temperature
326.0
K
Sound Velocity
2,973.8
m/s
Homogeneity
0.2150
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866066
Reference Citation
The crystal structure and related material properties of B2S3 were obtained from the Materials Project database (MP-ID: mp-866066, 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_B2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37706413
_cell_length_b 8.37706413
_cell_length_c 8.37706400
_cell_angle_alpha 38.01418631
_cell_angle_beta 38.01418631
_cell_angle_gamma 38.01418835
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2S3
_chemical_formula_sum 'B4 S6'
_cell_volume 200.14770929
_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
B B0 1 0.91641200 0.91641200 0.91641200 1.0
B B1 1 0.58358800 0.58358800 0.58358800 1.0
B B2 1 0.41641200 0.41641200 0.41641200 1.0
B B3 1 0.08358800 0.08358800 0.08358800 1.0
S S4 1 0.25000000 0.58166500 0.91833500 1.0
S S5 1 0.91833500 0.25000000 0.58166500 1.0
S S6 1 0.58166500 0.91833500 0.25000000 1.0
S S7 1 0.41833500 0.08166500 0.75000000 1.0
S S8 1 0.08166500 0.75000000 0.41833500 1.0
S S9 1 0.75000000 0.41833500 0.08166500 1.0
