Basic Information
Formula
Sm(GePd)2
MP-ID
mp-31491
Elements
3
Sites
5
Density
9.0742
g/cm³
Volume
93.05
ų
Cell a
4.2944
Å
Cell b
4.2944
Å
Cell c
5.8888
Å
α Angle
111.38
°
β Angle
111.38
°
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 |
|---|---|---|---|
| 17.58 | 5.0455 | 7.7 | (0,0,1) |
| 22.50 | 3.9515 | 1.7 | (0,1,0) |
| 22.50 | 3.9515 | 5.1 | (1,0,-1) |
| 29.41 | 3.0366 | 7.5 | (1,1,-1) |
| 33.85 | 2.6481 | 23.4 | (0,1,1) |
| 33.85 | 2.6481 | 70.1 | (1,0,-2) |
| 34.47 | 2.6018 | 100.0 | (1,1,0) |
| 34.47 | 2.6018 | 100.0 | (1,1,-2) |
| 35.59 | 2.5228 | 15.3 | (0,0,2) |
| 42.08 | 2.1472 | 55.0 | (0,2,-1) |
| 42.08 | 2.1472 | 55.0 | (2,0,-1) |
| 45.93 | 1.9757 | 1.7 | (2,0,-2) |
| 46.82 | 1.9405 | 14.1 | (1,-1,-2) |
| 46.82 | 1.9405 | 14.1 | (1,1,-3) |
| 49.93 | 1.8266 | 9.0 | (0,1,2) |
| 49.93 | 1.8266 | 26.9 | (1,0,-3) |
| 55.06 | 1.6678 | 5.8 | (1,2,0) |
| 55.06 | 1.6678 | 5.8 | (1,-2,-1) |
| 55.06 | 1.6678 | 28.9 | (2,1,0) |
| 55.06 | 1.6678 | 5.8 | (2,-1,1) |
| 56.26 | 1.6351 | 4.1 | (0,2,1) |
| 56.26 | 1.6351 | 12.3 | (2,0,-3) |
| 61.03 | 1.5183 | 36.1 | (2,2,-2) |
| 63.20 | 1.4713 | 14.6 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.82878
eV/atom
Energy/atom
-5.69366
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5471
eV/atom
Volume/atom
18.61
ų
c/a Ratio
1.3713
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Ge-rich Multi-Component
Matrix Element
Ge · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31491
Reference Citation
The crystal structure and related material properties of Sm(GePd)2 were obtained from the Materials Project database (MP-ID: mp-31491, 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_Sm(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29440906
_cell_length_b 4.29441051
_cell_length_c 5.88884019
_cell_angle_alpha 111.38435221
_cell_angle_beta 111.38436457
_cell_angle_gamma 89.99999738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GePd)2
_chemical_formula_sum 'Sm1 Ge2 Pd2'
_cell_volume 93.04961191
_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 -0.00000000 -0.00000000 -0.00000000 1.0
Ge Ge1 1 0.62145773 0.62145773 0.24291445 1.0
Ge Ge2 1 0.37854227 0.37854227 0.75708555 1.0
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1.0
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1.0
