Basic Information
Formula
Sm2GeRh3
MP-ID
mp-31402
Elements
3
Sites
6
Density
10.4113
g/cm³
Volume
108.79
ų
Cell a
5.1270
Å
Cell b
5.1270
Å
Cell c
5.1270
Å
α Angle
66.58
°
β Angle
66.58
°
γ Angle
66.58
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 19.68 | 4.5103 | 1.4 | (1,0,0) |
| 23.60 | 3.7702 | 3.5 | (1,1,0) |
| 31.80 | 2.8141 | 37.9 | (1,-1,0) |
| 31.80 | 2.8141 | 18.9 | (1,0,-1) |
| 35.35 | 2.5389 | 21.3 | (1,1,2) |
| 35.35 | 2.5389 | 21.3 | (1,2,1) |
| 35.35 | 2.5389 | 21.3 | (2,1,1) |
| 37.68 | 2.3875 | 100.0 | (1,1,-1) |
| 39.26 | 2.2950 | 49.1 | (1,0,2) |
| 39.26 | 2.2950 | 73.7 | (2,0,1) |
| 39.26 | 2.2950 | 24.6 | (2,1,0) |
| 39.98 | 2.2551 | 40.2 | (0,2,0) |
| 39.98 | 2.2551 | 20.1 | (2,0,0) |
| 42.27 | 2.1383 | 16.1 | (1,2,2) |
| 42.27 | 2.1383 | 32.2 | (2,2,1) |
| 45.76 | 1.9829 | 18.0 | (2,2,2) |
| 56.65 | 1.6247 | 3.7 | (1,-2,1) |
| 56.65 | 1.6247 | 7.4 | (2,-1,-1) |
| 58.98 | 1.5662 | 4.9 | (0,3,1) |
| 58.98 | 1.5662 | 14.6 | (1,3,0) |
| 58.98 | 1.5662 | 9.7 | (3,1,0) |
| 61.70 | 1.5034 | 12.9 | (0,3,0) |
| 61.70 | 1.5034 | 12.9 | (0,0,3) |
| 61.70 | 1.5034 | 6.4 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.83518
eV/atom
Energy/atom
-6.86071
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1946
eV/atom
Volume/atom
18.13
ų
c/a Ratio
1.0000
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
131.740
GPa
GVRH
45.013
GPa
Young's Modulus E
121.232
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.927
Vickers Hardness Est.
2.279
GPa
Ductility
Brittle
Anisotropy
1.620
Lame λ
101.731
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6200
Homogeneous Poisson ν
0.3470
Debye Temperature
321.4
K
Sound Velocity
2,336.7
m/s
Homogeneity
0.3470
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31402
Reference Citation
The crystal structure and related material properties of Sm2GeRh3 were obtained from the Materials Project database (MP-ID: mp-31402, 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_Sm2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12695494
_cell_length_b 5.12695668
_cell_length_c 5.12695664
_cell_angle_alpha 66.57949004
_cell_angle_beta 66.57948381
_cell_angle_gamma 66.57949885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GeRh3
_chemical_formula_sum 'Sm2 Ge1 Rh3'
_cell_volume 108.78759677
_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
Sm Sm0 1 0.87122336 0.87122336 0.87122336 1.0
Sm Sm1 1 0.12877664 0.12877664 0.12877664 1.0
Ge Ge2 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh4 1 0.50000000 0.50000000 -0.00000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1.0
