SiRu2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-10025 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

SiRu2

MP-ID

mp-10025

Elements

Sites

Density

9.7746

g/cm³

Volume

156.45

Å³

Cell a

4.0101

Cell b

5.2736

Cell c

7.3978

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
20.68	4.2942	4.2	(0,1,1)
25.26	3.5255	18.5	(1,0,1)
29.50	3.0283	13.1	(0,1,2)
30.50	2.9309	41.8	(1,1,1)
34.00	2.6368	1.7	(0,2,0)
36.17	2.4837	3.1	(0,2,1)
37.21	2.4166	43.4	(1,1,2)
40.38	2.2338	22.1	(0,1,3)
40.96	2.2032	43.2	(1,2,0)
42.08	2.1471	46.2	(0,2,2)
42.83	2.1115	86.9	(1,2,1)
43.06	2.1006	100.0	(1,0,3)
45.22	2.0051	58.0	(2,0,0)
46.54	1.9515	7.1	(1,1,3)
48.07	1.8929	9.0	(1,2,2)
50.69	1.8010	19.4	(0,2,3)
52.43	1.7452	5.7	(0,1,4)
53.59	1.7102	12.6	(0,3,1)
54.92	1.6718	4.6	(2,1,2)
57.60	1.6003	2.8	(1,1,4)
59.23	1.5601	1.4	(2,2,1)
61.21	1.5141	5.4	(0,2,4)
62.22	1.4921	12.0	(2,1,3)
63.48	1.4654	26.6	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.39937

eV/atom

Energy/atom

-20.27365

eV/atom

Energy above Hull

0.0370

eV/atom

Uncorrected Energy

-20.2737

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

1.8448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

256.319

GPa

G_VRH

102.364

GPa

Young's Modulus E

271.014

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.504

Vickers Hardness Est.

7.246

GPa

Ductility

Brittle

Anisotropy

0.230

Lame λ

188.076

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.333

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2300

Homogeneous Poisson ν

0.3240

Debye Temperature

458.5

Sound Velocity

3,625.8

m/s

Homogeneity

0.3240

Related Tasks

Related computation task IDs (5)

aaadmxzg aaadsxdc aaaeluvq aaaetxrt aaafwyxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10025

Reference Citation

The crystal structure and related material properties of SiRu2 were obtained from the Materials Project database (MP-ID: mp-10025, 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_SiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01013555
_cell_length_b   5.27355362
_cell_length_c   7.39776210
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2
_chemical_formula_sum   'Si4 Ru8'
_cell_volume   156.44539350
_cell_formula_units_Z   4
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  0.25000000  0.79963970  0.40225402  1.0
  Si  Si1  1  0.75000000  0.20036030  0.59774598  1.0
  Si  Si2  1  0.25000000  0.29963970  0.09774598  1.0
  Si  Si3  1  0.75000000  0.70036030  0.90225402  1.0
  Ru  Ru4  1  0.75000000  0.01386223  0.28778136  1.0
  Ru  Ru5  1  0.25000000  0.98613777  0.71221864  1.0
  Ru  Ru6  1  0.75000000  0.51386223  0.21221864  1.0
  Ru  Ru7  1  0.25000000  0.48613777  0.78778136  1.0
  Ru  Ru8  1  0.25000000  0.33350832  0.43467162  1.0
  Ru  Ru9  1  0.75000000  0.66649168  0.56532838  1.0
  Ru  Ru10  1  0.25000000  0.83350832  0.06532838  1.0
  Ru  Ru11  1  0.75000000  0.16649168  0.93467162  1.0

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