SmDy3
Traditional Materials TRAMP-ID: mp-978535 · Space group: I4/mmm (#139)
Basic Information
Formula
SmDy3
MP-ID
mp-978535
Elements
2
Sites
4
Density
8.2510
g/cm³
Volume
128.37
ų
Cell a
6.1754
Å
Cell b
6.1754
Å
Cell c
6.1754
Å
α Angle
131.76
°
β Angle
131.76
°
γ Angle
70.60
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.70 | 2.9125 | 100.0 | (2,0,-1) |
| 35.58 | 2.5235 | 33.8 | (1,-1,1) |
| 35.63 | 2.5199 | 16.8 | (2,2,-2) |
| 51.19 | 1.7844 | 12.1 | (2,-2,0) |
| 51.23 | 1.7831 | 24.1 | (3,1,-3) |
| 60.89 | 1.5215 | 28.6 | (3,-1,-2) |
| 60.95 | 1.5200 | 14.3 | (3,3,-4) |
| 63.93 | 1.4562 | 12.4 | (4,0,-2) |
| 75.32 | 1.2617 | 3.8 | (2,-2,2) |
| 75.45 | 1.2600 | 1.9 | (4,4,-4) |
| 83.50 | 1.1578 | 5.9 | (4,-2,-1) |
| 83.56 | 1.1571 | 11.9 | (5,1,-4) |
| 86.18 | 1.1285 | 5.6 | (3,-3,1) |
| 86.21 | 1.1282 | 5.6 | (4,0,-4) |
| 86.30 | 1.1273 | 5.5 | (5,3,-5) |
Energy Properties
Formation Energy/atom
0.03719
eV/atom
Energy/atom
-31.38239
eV/atom
Energy above Hull
0.0372
eV/atom
Uncorrected Energy
-31.3824
eV/atom
Volume/atom
32.09
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.617
Family
Binary Alloy
Matrix Element
Dy · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978535
Reference Citation
The crystal structure and related material properties of SmDy3 were obtained from the Materials Project database (MP-ID: mp-978535, 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_SmDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17543524
_cell_length_b 6.17543524
_cell_length_c 6.17543524
_cell_angle_alpha 131.76279645
_cell_angle_beta 131.76279645
_cell_angle_gamma 70.60392309
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmDy3
_chemical_formula_sum 'Sm1 Dy3'
_cell_volume 128.37168937
_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
Dy Dy1 1 0.75000000 0.25000000 0.50000000 1.0
Dy Dy2 1 0.25000000 0.75000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
