Basic Information
Formula
Lu(SiRh)2
MP-ID
mp-3108
Elements
3
Sites
5
Density
9.1827
g/cm³
Volume
79.01
ų
Cell a
4.0053
Å
Cell b
4.0053
Å
Cell c
5.6816
Å
α Angle
110.64
°
β Angle
110.64
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 18.01 | 4.9254 | 1.5 | (0,0,1) |
| 23.98 | 3.7103 | 16.4 | (1,0,0) |
| 23.98 | 3.7103 | 16.4 | (0,1,-1) |
| 35.35 | 2.5393 | 8.0 | (1,0,1) |
| 35.35 | 2.5393 | 24.1 | (1,0,-2) |
| 36.49 | 2.4627 | 18.0 | (0,0,2) |
| 36.60 | 2.4552 | 100.0 | (1,-1,1) |
| 45.28 | 2.0027 | 17.7 | (2,0,-1) |
| 45.28 | 2.0027 | 17.7 | (0,2,-1) |
| 49.02 | 1.8584 | 2.4 | (1,-1,2) |
| 51.71 | 1.7679 | 11.8 | (1,0,2) |
| 51.88 | 1.7623 | 1.1 | (2,-1,0) |
| 51.88 | 1.7623 | 7.7 | (2,1,-1) |
| 58.72 | 1.5725 | 9.3 | (2,-1,1) |
| 58.72 | 1.5725 | 5.6 | (1,-2,-1) |
| 59.49 | 1.5538 | 4.4 | (2,0,1) |
| 59.49 | 1.5538 | 13.1 | (2,0,-3) |
| 65.74 | 1.4204 | 16.6 | (1,-1,3) |
| 65.97 | 1.4161 | 5.7 | (2,-2,0) |
| 65.97 | 1.4161 | 5.7 | (2,2,-2) |
| 70.99 | 1.3277 | 2.0 | (1,0,3) |
| 71.14 | 1.3253 | 5.7 | (2,-1,2) |
| 71.14 | 1.3253 | 3.4 | (1,2,-4) |
| 77.12 | 1.2368 | 1.7 | (3,0,0) |
Energy Properties
Formation Energy/atom
-1.16607
eV/atom
Energy/atom
-21.94604
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.9460
eV/atom
Volume/atom
15.80
ų
c/a Ratio
1.4185
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
158.887
GPa
GVRH
83.910
GPa
Young's Modulus E
214.049
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.894
Vickers Hardness Est.
9.649
GPa
Ductility
Brittle
Anisotropy
0.240
Lame λ
102.947
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2400
Homogeneous Poisson ν
0.2750
Debye Temperature
473.5
K
Sound Velocity
3,366.2
m/s
Homogeneity
0.2750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3108
Reference Citation
The crystal structure and related material properties of Lu(SiRh)2 were obtained from the Materials Project database (MP-ID: mp-3108, 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_Lu(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00530469
_cell_length_b 4.00530402
_cell_length_c 5.68157556
_cell_angle_alpha 110.63919012
_cell_angle_beta 110.63918705
_cell_angle_gamma 90.00000446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(SiRh)2
_chemical_formula_sum 'Lu1 Si2 Rh2'
_cell_volume 79.01474087
_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
Lu Lu0 1 -0.00000000 0.00000000 -0.00000000 1.0
Si Si1 1 0.62038316 0.62038316 0.24076832 1.0
Si Si2 1 0.37961684 0.37961684 0.75923168 1.0
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1.0
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1.0
