SiRh3

Traditional Materials TRA

MP-ID: mp-978552 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

SiRh3

MP-ID

mp-978552

Elements

Sites

Density

10.1919

g/cm³

Volume

54.87

Å³

Cell a

4.5762

Cell b

4.5762

Cell c

4.5762

α Angle

130.01

β Angle

130.01

γ Angle

73.39

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 18)

2θ	d (Å)	I	hkl
24.26	3.6693	5.0	(1,1,-1)
26.05	3.4212	16.9	(1,0,0)
32.75	2.7345	4.7	(0,0,1)
41.17	2.1926	100.0	(1,1,0)
43.79	2.0673	4.2	(2,1,-1)
46.99	1.9336	33.9	(1,-1,1)
49.69	1.8347	14.3	(2,2,-2)
53.57	1.7106	2.3	(2,0,0)
54.51	1.6833	4.4	(1,0,1)
60.80	1.5235	1.6	(2,2,-1)
66.17	1.4122	2.4	(2,1,0)
68.36	1.3722	1.1	(3,2,-2)
68.65	1.3672	10.7	(0,0,2)
70.80	1.3309	19.4	(3,1,-1)
83.29	1.1602	25.1	(2,0,1)
87.09	1.1191	1.1	(3,2,-1)
87.33	1.1165	11.3	(3,3,-2)
89.37	1.0963	10.8	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.36056

eV/atom

Energy/atom

-20.65618

eV/atom

Energy above Hull

0.1961

eV/atom

Uncorrected Energy

-7.2209

eV/atom

Volume/atom

13.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4745

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008650

μB/Å³

Elastic Properties

K_VRH

238.173

GPa

G_VRH

104.483

GPa

Young's Modulus E

273.461

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.280

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.182

Lame λ

168.518

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

Binary Alloy

Matrix Element

Rh · 0.750

Related Tasks

Related computation task IDs (5)

aaadosqf aaadulhe aaadxxsf aaaetqwi aaafbrji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978552

Reference Citation

The crystal structure and related material properties of SiRh3 were obtained from the Materials Project database (MP-ID: mp-978552, 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_SiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57618354
_cell_length_b   4.57618354
_cell_length_c   4.57618354
_cell_angle_alpha   130.01134812
_cell_angle_beta   130.01134812
_cell_angle_gamma   73.38862355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRh3
_chemical_formula_sum   'Si1 Rh3'
_cell_volume   54.87408858
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.75000000  0.25000000  0.50000000  1.0
  Rh  Rh2  1  0.25000000  0.75000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.00000000  1.0

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