SmAg3
Traditional Materials TRAMP-ID: mp-972557 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SmAg3
MP-ID
mp-972557
Elements
2
Sites
8
Density
9.1709
g/cm³
Volume
171.64
ų
Cell a
6.4316
Å
Cell b
6.4316
Å
Cell c
4.7912
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 |
|---|---|---|---|
| 24.51 | 3.6323 | 3.3 | (1,-1,0,1) |
| 24.51 | 3.6323 | 1.7 | (1,0,-1,1) |
| 32.14 | 2.7850 | 8.3 | (0,2,-2,0) |
| 32.14 | 2.7850 | 16.6 | (2,0,-2,0) |
| 37.35 | 2.4078 | 100.0 | (2,0,-2,1) |
| 37.54 | 2.3956 | 23.1 | (0,0,0,2) |
| 42.96 | 2.1052 | 1.2 | (1,2,-3,0) |
| 42.96 | 2.1052 | 1.8 | (3,-2,-1,0) |
| 50.24 | 1.8161 | 13.8 | (2,0,-2,2) |
| 52.89 | 1.7312 | 1.2 | (0,3,-3,1) |
| 52.89 | 1.7312 | 2.3 | (3,0,-3,1) |
| 57.30 | 1.6079 | 11.0 | (2,2,-4,0) |
| 57.30 | 1.6079 | 5.5 | (4,-2,-2,0) |
| 58.35 | 1.5814 | 1.5 | (2,-3,1,2) |
| 58.35 | 1.5814 | 1.5 | (3,-1,-2,2) |
| 67.23 | 1.3925 | 1.7 | (4,0,-4,0) |
| 67.62 | 1.3854 | 5.5 | (0,2,-2,3) |
| 67.62 | 1.3854 | 11.0 | (2,0,-2,3) |
| 70.41 | 1.3372 | 4.1 | (0,4,-4,1) |
| 70.41 | 1.3372 | 4.1 | (4,-4,0,1) |
| 70.41 | 1.3372 | 4.1 | (4,0,-4,1) |
| 70.54 | 1.3351 | 11.6 | (2,2,-4,2) |
| 70.54 | 1.3351 | 5.8 | (4,-2,-2,2) |
| 79.64 | 1.2039 | 1.0 | (0,4,-4,2) |
Energy Properties
Formation Energy/atom
-0.20321
eV/atom
Energy/atom
-23.65335
eV/atom
Energy above Hull
0.0570
eV/atom
Uncorrected Energy
-23.6534
eV/atom
Volume/atom
21.45
ų
c/a Ratio
0.7449
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
Ag · 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
0.768
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972557
Reference Citation
The crystal structure and related material properties of SmAg3 were obtained from the Materials Project database (MP-ID: mp-972557, 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_SmAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43161767
_cell_length_b 6.43161939
_cell_length_c 4.79118238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999665
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg3
_chemical_formula_sum 'Sm2 Ag6'
_cell_volume 171.63818154
_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 0.66666700 0.33333400 0.24999900 1.0
Sm Sm1 1 0.33333300 0.66666700 0.75000000 1.0
Ag Ag2 1 0.15084762 0.30169325 0.24999900 1.0
Ag Ag3 1 0.69830775 0.84915238 0.24999900 1.0
Ag Ag4 1 0.15084762 0.84915238 0.24999900 1.0
Ag Ag5 1 0.84915338 0.15084662 0.75000000 1.0
Ag Ag6 1 0.30169325 0.15084662 0.75000000 1.0
Ag Ag7 1 0.84915238 0.69830575 0.75000000 1.0
