SmAl
Traditional Materials TRAMP-ID: mp-978951 · Space group: Pbcm (#57)
Basic Information
Formula
SmAl
MP-ID
mp-978951
Elements
2
Sites
16
Density
6.0207
g/cm³
Volume
391.29
ų
Cell a
5.9033
Å
Cell b
11.6421
Å
Cell c
5.6935
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.01 | 5.9033 | 8.8 | (1,0,0) |
| 15.22 | 5.8210 | 18.5 | (0,2,0) |
| 16.84 | 5.2652 | 14.5 | (1,1,0) |
| 16.84 | 5.2650 | 14.5 | (1,-1,0) |
| 21.44 | 4.1450 | 33.2 | (1,2,0) |
| 21.44 | 4.1448 | 33.2 | (1,-2,0) |
| 21.84 | 4.0703 | 18.5 | (0,2,1) |
| 21.84 | 4.0703 | 18.5 | (0,2,-1) |
| 23.01 | 3.8656 | 11.1 | (1,1,1) |
| 23.01 | 3.8656 | 11.1 | (1,1,-1) |
| 23.01 | 3.8655 | 11.1 | (1,-1,1) |
| 23.01 | 3.8655 | 11.1 | (1,-1,-1) |
| 26.60 | 3.3510 | 19.5 | (1,2,1) |
| 26.60 | 3.3510 | 19.5 | (1,2,-1) |
| 26.60 | 3.3509 | 19.5 | (1,-2,1) |
| 26.60 | 3.3509 | 19.5 | (1,-2,-1) |
| 30.72 | 2.9105 | 6.0 | (0,4,0) |
| 31.26 | 2.8612 | 15.3 | (2,1,0) |
| 31.26 | 2.8611 | 15.3 | (2,-1,0) |
| 31.42 | 2.8468 | 100.0 | (0,0,2) |
| 31.76 | 2.8178 | 50.7 | (1,3,1) |
| 31.76 | 2.8178 | 50.7 | (1,3,-1) |
| 31.76 | 2.8177 | 50.7 | (1,-3,1) |
| 31.76 | 2.8177 | 50.7 | (1,-3,-1) |
Energy Properties
Formation Energy/atom
-0.46963
eV/atom
Energy/atom
-18.70214
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.7021
eV/atom
Volume/atom
24.46
ų
c/a Ratio
0.9645
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
Sm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Sm · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978951
Reference Citation
The crystal structure and related material properties of SmAl were obtained from the Materials Project database (MP-ID: mp-978951, 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_SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90328411
_cell_length_b 11.64204767
_cell_length_c 5.69352338
_cell_angle_alpha 89.99985229
_cell_angle_beta 89.99964194
_cell_angle_gamma 89.99693841
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl
_chemical_formula_sum 'Sm8 Al8'
_cell_volume 391.29488109
_cell_formula_units_Z 8
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 0.16509741 0.01153542 0.25000125 1.0
Sm Sm1 1 0.40702768 0.33405158 0.25000097 1.0
Sm Sm2 1 0.83492309 0.51154334 0.25000079 1.0
Sm Sm3 1 0.59297431 0.83402929 0.25000094 1.0
Sm Sm4 1 0.40702187 0.16596039 0.75000130 1.0
Sm Sm5 1 0.16507476 0.48847208 0.74999928 1.0
Sm Sm6 1 0.59296873 0.66595691 0.74999955 1.0
Sm Sm7 1 0.83489483 0.98844623 0.75000171 1.0
Al Al8 1 0.93089850 0.25000589 -0.00000496 1.0
Al Al9 1 0.06912969 0.75000169 0.99999797 1.0
Al Al10 1 0.66790877 0.10090580 0.25000257 1.0
Al Al11 1 0.33209968 0.60090961 0.24999621 1.0
Al Al12 1 0.93089868 0.25000573 0.50000868 1.0
Al Al13 1 0.06909667 0.74999186 0.49999287 1.0
Al Al14 1 0.66790098 0.39909262 0.75000176 1.0
Al Al15 1 0.33208437 0.89908956 0.75000111 1.0
