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SiB4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978496 · Space group: R-3m (#166)

Basic Information

Formula
SiB4
MP-ID
mp-978496
Elements
2
Sites
15
Density
2.5529
g/cm³
Volume
139.19
ų
Cell a
5.4919
Å
Cell b
5.4919
Å
Cell c
5.4919
Å
α Angle
68.97
°
β Angle
68.97
°
γ Angle
68.97
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.94 4.9441 8.0 (1,0,0)
21.38 4.1557 25.5 (1,1,1)
21.81 4.0753 6.7 (1,1,0)
28.71 3.1095 100.0 (1,0,-1)
33.21 2.6976 1.8 (2,1,1)
34.06 2.6322 88.1 (1,1,-1)
36.08 2.4897 2.9 (2,1,0)
36.34 2.4721 1.8 (2,0,0)
39.84 2.2627 12.7 (2,2,1)
39.84 2.2627 25.3 (2,1,2)
43.56 2.0778 15.5 (2,2,2)
44.46 2.0377 1.3 (2,2,0)
45.13 2.0090 33.7 (2,0,-1)
46.96 1.9351 3.5 (2,1,-1)
49.84 1.8296 30.3 (3,1,1)
49.84 1.8296 15.1 (1,1,3)
50.86 1.7953 8.1 (2,-1,-1)
53.00 1.7276 21.9 (3,2,1)
53.00 1.7276 10.9 (2,1,3)
54.25 1.6910 3.3 (3,2,2)
55.78 1.6480 5.6 (2,2,-1)
58.54 1.5769 2.0 (3,2,0)
58.54 1.5769 3.9 (3,0,2)
59.45 1.5547 26.9 (2,0,-2)
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Energy Properties

Formation Energy/atom
0.24630
eV/atom
Energy/atom
-7.38553
eV/atom
Energy above Hull
0.2816
eV/atom
Uncorrected Energy
-6.1791
eV/atom
Volume/atom
9.28
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
129.631
GPa
GVRH
90.777
GPa
Young's Modulus E
220.793
GPa
Poisson Ratio ν
0.216
Pugh Ratio K/G
1.428
Vickers Hardness Est.
15.425
GPa
Ductility
Ductile
Anisotropy
1.908
Lame λ
69.113
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
1.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.536
Family
Binary Alloy
Matrix Element
B · 0.800

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.9080
Homogeneous Poisson ν
0.2160
Debye Temperature
934.1
K
Sound Velocity
6,594.7
m/s
Homogeneity
0.2160

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978496
Reference Citation

The crystal structure and related material properties of SiB4 were obtained from the Materials Project database (MP-ID: mp-978496, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49193809
_cell_length_b   5.49193809
_cell_length_c   5.49193746
_cell_angle_alpha   68.96942467
_cell_angle_beta   68.96942467
_cell_angle_gamma   68.96941866
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB4
_chemical_formula_sum   'Si3 B12'
_cell_volume   139.18848468
_cell_formula_units_Z   3
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  0.32567800  0.32567800  0.32567800  1.0
  Si  Si1  1  0.67432200  0.67432200  0.67432200  1.0
  Si  Si2  1  0.50000000  0.50000000  0.50000000  1.0
  B  B3  1  0.27474300  0.82271900  0.82271900  1.0
  B  B4  1  0.82271900  0.82271900  0.27474300  1.0
  B  B5  1  0.82271900  0.27474300  0.82271900  1.0
  B  B6  1  0.17728100  0.72525700  0.17728100  1.0
  B  B7  1  0.17728100  0.17728100  0.72525700  1.0
  B  B8  1  0.72525700  0.17728100  0.17728100  1.0
  B  B9  1  0.67700400  0.98584400  0.98584300  1.0
  B  B10  1  0.98584400  0.98584400  0.67700400  1.0
  B  B11  1  0.98584400  0.67700400  0.98584300  1.0
  B  B12  1  0.01415600  0.32299600  0.01415600  1.0
  B  B13  1  0.01415700  0.01415600  0.32299600  1.0
  B  B14  1  0.32299600  0.01415600  0.01415600  1.0
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