SiSb3
Traditional Materials TRAMP-ID: mp-972794 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SiSb3
MP-ID
mp-972794
Elements
2
Sites
8
Density
6.5196
g/cm³
Volume
200.38
ų
Cell a
6.4497
Å
Cell b
6.4497
Å
Cell c
5.5622
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 |
|---|---|---|---|
| 15.87 | 5.5856 | 2.0 | (1,0,-1,0) |
| 22.56 | 3.9413 | 24.5 | (1,0,-1,1) |
| 27.66 | 3.2249 | 7.0 | (2,-1,-1,0) |
| 32.05 | 2.7928 | 22.9 | (2,0,-2,0) |
| 32.19 | 2.7811 | 30.7 | (0,0,0,2) |
| 35.98 | 2.4959 | 100.0 | (2,0,-2,1) |
| 42.84 | 2.1112 | 4.1 | (3,-1,-2,0) |
| 42.94 | 2.1061 | 4.4 | (2,-1,-1,2) |
| 45.98 | 1.9738 | 2.7 | (3,-1,-2,1) |
| 46.06 | 1.9707 | 16.4 | (2,0,-2,2) |
| 48.92 | 1.8619 | 1.7 | (3,0,-3,0) |
| 51.78 | 1.7656 | 1.6 | (3,0,-3,1) |
| 51.97 | 1.7597 | 2.6 | (1,0,-1,3) |
| 54.58 | 1.6816 | 2.7 | (3,-1,-2,2) |
| 54.58 | 1.6816 | 1.3 | (2,1,-3,2) |
| 57.12 | 1.6124 | 16.4 | (4,-2,-2,0) |
| 59.77 | 1.5472 | 1.8 | (3,0,-3,2) |
| 59.88 | 1.5447 | 22.1 | (2,0,-2,3) |
| 62.21 | 1.4924 | 2.4 | (4,-1,-3,1) |
| 67.02 | 1.3964 | 1.6 | (4,0,-4,0) |
| 67.10 | 1.3949 | 20.1 | (4,-2,-2,2) |
| 67.34 | 1.3906 | 3.5 | (0,0,0,4) |
| 69.39 | 1.3544 | 13.5 | (4,0,-4,1) |
| 76.25 | 1.2487 | 1.1 | (5,-3,-2,1) |
Energy Properties
Formation Energy/atom
0.32900
eV/atom
Energy/atom
-21.14418
eV/atom
Energy above Hull
0.3290
eV/atom
Uncorrected Energy
-3.9801
eV/atom
Volume/atom
25.05
ų
c/a Ratio
0.8624
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0127
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
KVRH
90.641
GPa
GVRH
11.961
GPa
Young's Modulus E
34.371
GPa
Poisson Ratio ν
0.437
Pugh Ratio K/G
7.578
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-1.786
Lame λ
82.667
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Sb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972794
Reference Citation
The crystal structure and related material properties of SiSb3 were obtained from the Materials Project database (MP-ID: mp-972794, 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_SiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44969413
_cell_length_b 6.44969413
_cell_length_c 5.56222900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000133
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSb3
_chemical_formula_sum 'Si2 Sb6'
_cell_volume 200.38154885
_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 0.33333300 0.66666700 0.75000000 1.0
Si Si1 1 0.66666700 0.33333300 0.25000000 1.0
Sb Sb2 1 0.17463000 0.34926000 0.25000000 1.0
Sb Sb3 1 0.65074000 0.82537000 0.25000000 1.0
Sb Sb4 1 0.17463000 0.82537000 0.25000000 1.0
Sb Sb5 1 0.82537000 0.65074000 0.75000000 1.0
Sb Sb6 1 0.34926000 0.17463000 0.75000000 1.0
Sb Sb7 1 0.82537000 0.17463000 0.75000000 1.0
