Si3B
Traditional Materials TRAMP-ID: mp-972733 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Si3B
MP-ID
mp-972733
Elements
2
Sites
8
Density
3.2579
g/cm³
Volume
96.91
ų
Cell a
5.0128
Å
Cell b
5.0128
Å
Cell c
4.4532
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.46 | 4.3412 | 5.3 | (1,0,-1,0) |
| 28.72 | 3.1086 | 21.3 | (1,0,-1,1) |
| 35.83 | 2.5064 | 7.2 | (2,-1,-1,0) |
| 40.51 | 2.2266 | 34.2 | (0,0,0,2) |
| 41.61 | 2.1706 | 15.7 | (2,0,-2,0) |
| 41.61 | 2.1706 | 7.9 | (2,-2,0,0) |
| 45.80 | 1.9812 | 1.3 | (1,0,-1,2) |
| 46.55 | 1.9512 | 100.0 | (2,0,-2,1) |
| 55.18 | 1.6646 | 1.4 | (1,1,-2,2) |
| 55.18 | 1.6646 | 2.9 | (2,-1,-1,2) |
| 56.05 | 1.6408 | 1.1 | (3,-1,-2,0) |
| 59.47 | 1.5543 | 15.7 | (2,0,-2,2) |
| 60.09 | 1.5397 | 1.4 | (2,1,-3,1) |
| 60.09 | 1.5397 | 2.8 | (3,-1,-2,1) |
| 66.58 | 1.4046 | 2.1 | (1,0,-1,3) |
| 71.41 | 1.3209 | 1.1 | (3,-1,-2,2) |
| 75.93 | 1.2532 | 5.2 | (2,2,-4,0) |
| 75.93 | 1.2532 | 10.4 | (4,-2,-2,0) |
| 77.98 | 1.2253 | 21.9 | (2,0,-2,3) |
| 78.89 | 1.2134 | 1.6 | (3,0,-3,2) |
| 87.65 | 1.1133 | 3.7 | (0,0,0,4) |
| 89.80 | 1.0921 | 7.1 | (2,2,-4,2) |
| 89.80 | 1.0921 | 14.2 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.90859
eV/atom
Energy/atom
-7.50832
eV/atom
Energy above Hull
0.9233
eV/atom
Uncorrected Energy
-4.8289
eV/atom
Volume/atom
12.11
ų
c/a Ratio
0.8884
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
1.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Si · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972733
Reference Citation
The crystal structure and related material properties of Si3B were obtained from the Materials Project database (MP-ID: mp-972733, 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_Si3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01282543
_cell_length_b 5.01282543
_cell_length_c 4.45324400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999245
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3B
_chemical_formula_sum 'Si6 B2'
_cell_volume 96.91083091
_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
Si Si0 1 0.16913800 0.33827500 0.25000000 1.0
Si Si1 1 0.66172500 0.83086200 0.25000000 1.0
Si Si2 1 0.16913800 0.83086200 0.25000000 1.0
Si Si3 1 0.83086200 0.66172500 0.75000000 1.0
Si Si4 1 0.33827500 0.16913800 0.75000000 1.0
Si Si5 1 0.83086200 0.16913800 0.75000000 1.0
B B6 1 0.33333300 0.66666700 0.75000000 1.0
B B7 1 0.66666700 0.33333300 0.25000000 1.0
