SiB4

Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

SiB4

MP-ID

mp-978496

Elements

Sites

Density

2.5529

g/cm³

Volume

139.19

Å³

Cell a

5.4919

Cell b

5.4919

Cell c

5.4919

α Angle

68.97

β Angle

68.97

γ Angle

68.97

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

129.631

GPa

G_VRH

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

Score

0.536

Family

Binary Alloy

Matrix Element

B · 0.800

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.9080

Homogeneous Poisson ν

0.2160

Debye Temperature

934.1

Sound Velocity

6,594.7

m/s

Homogeneity

0.2160

Related Tasks

Related computation task IDs (3)

aaacfnpm aaaduwwh aaaegarm

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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