SmRu2
传统材料 TRAMP-ID: mp-1102438 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SmRu2
MP-ID
mp-1102438
Elements
2
Sites
12
Density
10.7612
g/cm³
Volume
217.57
ų
Cell a
5.2651
Å
Cell b
5.2651
Å
Cell c
9.0630
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 27.76 | 3.2142 | 1.3 | (1,-1,0,2) |
| 27.76 | 3.2142 | 1.3 | (1,-1,0,-2) |
| 27.76 | 3.2142 | 2.6 | (1,0,-1,2) |
| 27.76 | 3.2142 | 1.3 | (1,0,-1,-2) |
| 27.76 | 3.2142 | 1.3 | (0,1,-1,2) |
| 34.06 | 2.6326 | 83.3 | (2,-1,-1,0) |
| 34.06 | 2.6325 | 41.6 | (1,1,-2,0) |
| 35.65 | 2.5184 | 47.6 | (1,-1,0,3) |
| 35.65 | 2.5184 | 47.7 | (1,-1,0,-3) |
| 35.65 | 2.5184 | 95.3 | (1,0,-1,3) |
| 35.65 | 2.5184 | 95.2 | (1,0,-1,-3) |
| 39.53 | 2.2799 | 12.5 | (2,-2,0,0) |
| 39.53 | 2.2798 | 24.9 | (2,0,-2,0) |
| 39.59 | 2.2763 | 100.0 | (2,-1,-1,2) |
| 39.59 | 2.2763 | 100.0 | (2,-1,-1,-2) |
| 39.59 | 2.2763 | 50.0 | (1,1,-2,-2) |
| 39.59 | 2.2763 | 50.0 | (1,1,-2,2) |
| 39.78 | 2.2658 | 42.3 | (0,0,0,4) |
| 40.81 | 2.2110 | 39.4 | (2,-2,0,1) |
| 40.81 | 2.2110 | 39.4 | (2,-2,0,-1) |
| 40.81 | 2.2109 | 78.8 | (2,0,-2,1) |
| 40.81 | 2.2109 | 78.8 | (2,0,-2,-1) |
| 44.48 | 2.0366 | 5.5 | (2,-2,0,2) |
| 44.49 | 2.0366 | 5.5 | (2,-2,0,-2) |
Energy Properties
Formation Energy/atom
-0.23634
eV/atom
Energy/atom
-27.09701
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.0970
eV/atom
Volume/atom
18.13
ų
c/a Ratio
1.7213
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0015
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Ru · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102438
Reference Citation
The crystal structure and related material properties of SmRu2 were obtained from the Materials Project database (MP-ID: mp-1102438, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26509294
_cell_length_b 5.26509243
_cell_length_c 9.06300627
_cell_angle_alpha 90.00035243
_cell_angle_beta 89.99965413
_cell_angle_gamma 120.00181241
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmRu2
_chemical_formula_sum 'Sm4 Ru8'
_cell_volume 217.57401291
_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
Sm Sm0 1 0.66666624 0.33333476 0.56752801 1.0
Sm Sm1 1 0.33333461 0.66666539 0.43236611 1.0
Sm Sm2 1 0.33333431 0.66666569 0.06759791 1.0
Sm Sm3 1 0.66666530 0.33333470 0.93251408 1.0
Ru Ru4 1 -0.00002492 0.00002592 0.49993274 1.0
Ru Ru5 1 0.99997451 0.00002549 0.00006902 1.0
Ru Ru6 1 0.16939293 0.33877813 0.75006518 1.0
Ru Ru7 1 0.16936389 0.83063611 0.75006410 1.0
Ru Ru8 1 0.66122087 0.83060707 0.75006518 1.0
Ru Ru9 1 0.83063169 0.66123267 0.24993286 1.0
Ru Ru10 1 0.83067224 0.16932676 0.24993394 1.0
Ru Ru11 1 0.33876633 0.16936731 0.24993286 1.0
