SmY3
Traditional Materials TRAMP-ID: mp-979292 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SmY3
MP-ID
mp-979292
Elements
2
Sites
8
Density
5.0747
g/cm³
Volume
272.95
ų
Cell a
7.3236
Å
Cell b
7.3236
Å
Cell c
5.8763
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
No
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 |
|---|---|---|---|
| 13.96 | 6.3424 | 2.0 | (1,0,-1,0) |
| 20.61 | 4.3106 | 5.7 | (1,0,-1,1) |
| 20.61 | 4.3106 | 2.8 | (1,-1,0,1) |
| 24.31 | 3.6618 | 1.3 | (1,1,-2,0) |
| 24.31 | 3.6618 | 2.5 | (2,-1,-1,0) |
| 28.14 | 3.1712 | 23.6 | (2,0,-2,0) |
| 28.14 | 3.1712 | 11.8 | (2,-2,0,0) |
| 30.42 | 2.9382 | 38.4 | (0,0,0,2) |
| 32.07 | 2.7908 | 100.0 | (2,0,-2,1) |
| 32.07 | 2.7908 | 50.0 | (2,-2,0,1) |
| 39.32 | 2.2917 | 1.5 | (2,-1,-1,-2) |
| 41.92 | 2.1553 | 15.8 | (2,0,-2,2) |
| 41.92 | 2.1553 | 7.9 | (2,-2,0,2) |
| 49.80 | 1.8309 | 9.5 | (2,2,-4,0) |
| 49.80 | 1.8309 | 19.0 | (4,-2,-2,0) |
| 55.11 | 1.6665 | 15.7 | (2,0,-2,-3) |
| 55.11 | 1.6665 | 15.7 | (2,0,-2,3) |
| 58.18 | 1.5856 | 3.0 | (4,0,-4,0) |
| 58.18 | 1.5856 | 1.5 | (4,-4,0,0) |
| 59.49 | 1.5539 | 11.0 | (2,2,-4,2) |
| 59.49 | 1.5539 | 22.0 | (4,-2,-2,2) |
| 60.48 | 1.5309 | 11.8 | (4,0,-4,-1) |
| 60.48 | 1.5309 | 3.9 | (4,0,-4,1) |
| 60.48 | 1.5309 | 7.9 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
0.00838
eV/atom
Energy/atom
-22.66006
eV/atom
Energy above Hull
0.0084
eV/atom
Uncorrected Energy
-22.6601
eV/atom
Volume/atom
34.12
ų
c/a Ratio
0.8024
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0288
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 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
0.636
Family
Binary Alloy
Matrix Element
Y · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979292
Reference Citation
The crystal structure and related material properties of SmY3 were obtained from the Materials Project database (MP-ID: mp-979292, 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_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32361360
_cell_length_b 7.32361384
_cell_length_c 5.87629732
_cell_angle_alpha 89.99999872
_cell_angle_beta 90.00000231
_cell_angle_gamma 119.99996420
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY3
_chemical_formula_sum 'Sm2 Y6'
_cell_volume 272.95145202
_cell_formula_units_Z 2
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 0.33333521 0.66666790 0.74999856 1.0
Sm Sm1 1 0.66666906 0.33333425 0.25000259 1.0
Y Y2 1 0.16603185 0.33206784 0.25000203 1.0
Y Y3 1 0.66793259 0.83396566 0.25000211 1.0
Y Y4 1 0.16603175 0.83396414 0.25000210 1.0
Y Y5 1 0.83397182 0.66794586 0.74999884 1.0
Y Y6 1 0.33205455 0.16602642 0.74999887 1.0
Y Y7 1 0.83397116 0.16602393 0.74999888 1.0
