SnB
Traditional Materials TRAMP-ID: mp-978886 · Space group: P6_3mc (#186)
Basic Information
Formula
SnB
MP-ID
mp-978886
Elements
2
Sites
4
Density
5.7137
g/cm³
Volume
75.28
ų
Cell a
3.6957
Å
Cell b
3.6957
Å
Cell c
6.3649
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 27.88 | 3.2005 | 28.1 | (1,0,-1,0) |
| 28.04 | 3.1825 | 31.0 | (0,0,0,2) |
| 31.28 | 2.8594 | 100.0 | (1,0,-1,1) |
| 39.95 | 2.2567 | 18.5 | (1,0,-1,2) |
| 49.32 | 1.8478 | 23.4 | (2,-1,-1,0) |
| 51.69 | 1.7684 | 20.2 | (1,0,-1,3) |
| 51.69 | 1.7684 | 10.1 | (1,-1,0,3) |
| 57.60 | 1.6003 | 3.7 | (2,0,-2,0) |
| 57.69 | 1.5980 | 26.1 | (2,-1,-1,2) |
| 57.96 | 1.5912 | 4.0 | (0,0,0,4) |
| 59.57 | 1.5520 | 11.4 | (2,0,-2,1) |
| 59.57 | 1.5520 | 5.7 | (2,-2,0,1) |
| 65.26 | 1.4297 | 4.6 | (2,0,-2,2) |
| 65.51 | 1.4248 | 4.2 | (1,0,-1,4) |
| 74.23 | 1.2776 | 10.8 | (2,0,-2,3) |
| 79.18 | 1.2097 | 2.1 | (3,-1,-2,0) |
| 79.18 | 1.2097 | 1.0 | (3,-2,-1,0) |
| 79.49 | 1.2058 | 3.4 | (1,1,-2,4) |
| 79.49 | 1.2058 | 6.8 | (2,-1,-1,4) |
| 80.89 | 1.1884 | 5.0 | (2,1,-3,1) |
| 80.89 | 1.1884 | 10.1 | (3,-1,-2,1) |
| 81.35 | 1.1829 | 8.1 | (1,0,-1,5) |
| 85.97 | 1.1308 | 3.1 | (3,-1,-2,2) |
| 85.97 | 1.1308 | 1.5 | (3,-2,-1,2) |
Energy Properties
Formation Energy/atom
0.77117
eV/atom
Energy/atom
-15.27510
eV/atom
Energy above Hull
0.7712
eV/atom
Uncorrected Energy
-4.5733
eV/atom
Volume/atom
18.82
ų
c/a Ratio
1.7223
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
Sn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Binary Alloy
Matrix Element
Sn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978886
Reference Citation
The crystal structure and related material properties of SnB were obtained from the Materials Project database (MP-ID: mp-978886, 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_SnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69565962
_cell_length_b 3.69565962
_cell_length_c 6.36489100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999312
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnB
_chemical_formula_sum 'Sn2 B2'
_cell_volume 75.28449836
_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
Sn Sn0 1 0.66666700 0.33333300 0.86570400 1.0
Sn Sn1 1 0.33333300 0.66666700 0.36570400 1.0
B B2 1 0.66666700 0.33333300 0.50929600 1.0
B B3 1 0.33333300 0.66666700 0.00929600 1.0
