Basic Information
Formula
SmAl2Ni
MP-ID
mp-1025458
Elements
3
Sites
8
Density
5.9114
g/cm³
Volume
147.77
ų
Cell a
4.0319
Å
Cell b
5.7104
Å
Cell c
6.8597
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
110.67
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.59 | 5.3428 | 2.9 | (0,1,0) |
| 21.08 | 4.2151 | 17.1 | (0,1,1) |
| 23.58 | 3.7723 | 74.8 | (1,-1,0) |
| 25.98 | 3.4299 | 55.5 | (0,0,2) |
| 30.98 | 2.8863 | 13.3 | (0,1,2) |
| 33.55 | 2.6714 | 1.8 | (0,2,0) |
| 33.57 | 2.6694 | 15.4 | (1,-2,0) |
| 35.37 | 2.5377 | 100.0 | (1,-1,2) |
| 36.08 | 2.4893 | 70.5 | (0,2,1) |
| 36.11 | 2.4877 | 52.0 | (1,-2,1) |
| 36.11 | 2.4877 | 52.0 | (1,1,1) |
| 42.91 | 2.1076 | 7.4 | (0,2,2) |
| 43.03 | 2.1021 | 11.7 | (0,1,3) |
| 44.97 | 2.0159 | 30.1 | (2,-1,0) |
| 46.44 | 1.9554 | 4.1 | (1,-1,3) |
| 50.11 | 1.8205 | 6.0 | (1,-3,1) |
| 50.11 | 1.8205 | 6.0 | (1,2,1) |
| 50.16 | 1.8186 | 3.7 | (2,-2,1) |
| 52.66 | 1.7380 | 15.8 | (2,-1,2) |
| 52.69 | 1.7371 | 12.4 | (0,2,3) |
| 52.71 | 1.7366 | 17.6 | (1,-2,3) |
| 52.71 | 1.7366 | 17.6 | (1,1,3) |
| 53.13 | 1.7238 | 2.4 | (0,3,1) |
| 53.43 | 1.7149 | 12.3 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.60447
eV/atom
Energy/atom
-5.10194
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4432
eV/atom
Volume/atom
18.47
ų
c/a Ratio
1.7014
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025458
Reference Citation
The crystal structure and related material properties of SmAl2Ni were obtained from the Materials Project database (MP-ID: mp-1025458, 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_SmAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03184660
_cell_length_b 5.71042116
_cell_length_c 6.85969338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.67247532
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl2Ni
_chemical_formula_sum 'Sm2 Al4 Ni2'
_cell_volume 147.76563022
_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 0.44410022 0.88819944 0.25000000 1.0
Sm Sm1 1 0.55589978 0.11180056 0.75000000 1.0
Al Al2 1 0.16792202 0.33584505 0.05668223 1.0
Al Al3 1 0.83207798 0.66415495 0.94331777 1.0
Al Al4 1 0.83207798 0.66415495 0.55668223 1.0
Al Al5 1 0.16792202 0.33584505 0.44331777 1.0
Ni Ni6 1 0.71693491 0.43386882 0.25000000 1.0
Ni Ni7 1 0.28306509 0.56613118 0.75000000 1.0
