Basic Information
Formula
SmNi
MP-ID
mp-999145
Elements
2
Sites
4
Density
8.3529
g/cm³
Volume
83.12
ų
Cell a
3.7845
Å
Cell b
4.2945
Å
Cell c
5.4551
Å
α Angle
90.00
°
β Angle
69.64
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 17.34 | 5.1142 | 3.4 | (0,0,1) |
| 25.08 | 3.5507 | 6.7 | (1,0,1) |
| 25.10 | 3.5480 | 6.5 | (1,0,0) |
| 27.11 | 3.2888 | 74.3 | (0,1,1) |
| 32.73 | 2.7365 | 100.0 | (1,1,1) |
| 32.74 | 2.7353 | 99.7 | (1,1,0) |
| 35.09 | 2.5571 | 48.6 | (0,0,2) |
| 35.42 | 2.5346 | 41.4 | (1,0,2) |
| 35.46 | 2.5316 | 41.6 | (1,0,-1) |
| 41.08 | 2.1971 | 33.8 | (0,1,2) |
| 41.36 | 2.1828 | 50.2 | (1,1,2) |
| 41.40 | 2.1809 | 49.7 | (1,1,-1) |
| 42.08 | 2.1473 | 56.7 | (0,2,0) |
| 48.08 | 1.8922 | 38.3 | (2,0,1) |
| 49.62 | 1.8374 | 2.4 | (1,2,1) |
| 49.63 | 1.8370 | 2.3 | (1,2,0) |
| 55.33 | 1.6605 | 8.9 | (1,1,3) |
| 55.38 | 1.6591 | 8.9 | (1,1,-2) |
| 55.92 | 1.6444 | 25.4 | (0,2,2) |
| 56.05 | 1.6407 | 10.4 | (2,1,2) |
| 56.09 | 1.6396 | 10.4 | (2,1,0) |
| 56.14 | 1.6384 | 21.9 | (1,2,2) |
| 56.17 | 1.6376 | 22.0 | (1,2,-1) |
| 58.23 | 1.5845 | 24.2 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.36808
eV/atom
Energy/atom
-5.61744
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.1813
eV/atom
Volume/atom
20.78
ų
c/a Ratio
1.4415
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
KVRH
70.621
GPa
GVRH
23.373
GPa
Young's Modulus E
63.152
GPa
Poisson Ratio ν
0.351
Pugh Ratio K/G
3.021
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.596
Lame λ
55.039
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
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-999145
Reference Citation
The crystal structure and related material properties of SmNi were obtained from the Materials Project database (MP-ID: mp-999145, 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_SmNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78448075
_cell_length_b 4.29449388
_cell_length_c 5.45514265
_cell_angle_alpha 89.99999951
_cell_angle_beta 69.63727267
_cell_angle_gamma 89.99999972
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi
_chemical_formula_sum 'Sm2 Ni2'
_cell_volume 83.11887123
_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 0.13866081 0.75000002 0.72313457 1.0
Sm Sm1 1 0.86133285 0.25000001 0.27687817 1.0
Ni Ni2 1 0.42995140 0.74999996 0.14111023 1.0
Ni Ni3 1 0.57005494 0.25000001 0.85887703 1.0
