Sm2Mg
Traditional Materials TRAMP-ID: mp-972454 · Space group: Cmcm (#63)
Basic Information
Formula
Sm2Mg
MP-ID
mp-972454
Elements
2
Sites
6
Density
5.8887
g/cm³
Volume
183.31
ų
Cell a
3.8004
Å
Cell b
8.9092
Å
Cell c
5.5414
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
77.69
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 10.16 | 8.7042 | 13.7 | (0,1,0) |
| 18.99 | 4.6745 | 10.2 | (0,1,1) |
| 23.97 | 3.7129 | 17.5 | (1,1,0) |
| 26.03 | 3.4227 | 27.8 | (0,2,1) |
| 28.07 | 3.1792 | 5.7 | (1,2,0) |
| 28.95 | 3.0845 | 4.8 | (1,1,1) |
| 30.82 | 2.9014 | 21.0 | (0,3,0) |
| 32.31 | 2.7707 | 28.0 | (0,0,2) |
| 32.47 | 2.7576 | 100.0 | (1,2,1) |
| 33.95 | 2.6402 | 1.7 | (0,1,2) |
| 34.91 | 2.5704 | 11.0 | (0,3,1) |
| 38.65 | 2.3294 | 1.0 | (1,3,1) |
| 40.63 | 2.2206 | 8.9 | (1,1,2) |
| 43.32 | 2.0888 | 3.5 | (1,2,2) |
| 43.49 | 2.0810 | 10.2 | (1,4,0) |
| 45.25 | 2.0038 | 14.6 | (0,3,2) |
| 47.87 | 1.9002 | 9.3 | (2,1,0) |
| 51.95 | 1.7603 | 1.5 | (2,2,1) |
| 53.13 | 1.7238 | 2.9 | (1,5,0) |
| 53.13 | 1.7238 | 2.9 | (1,-4,0) |
| 53.92 | 1.7003 | 3.8 | (0,2,3) |
| 55.20 | 1.6639 | 5.1 | (1,4,2) |
| 55.20 | 1.6639 | 5.1 | (1,-3,2) |
| 55.30 | 1.6613 | 7.0 | (2,3,1) |
Energy Properties
Formation Energy/atom
-0.04617
eV/atom
Energy/atom
-3.73539
eV/atom
Energy above Hull
0.0102
eV/atom
Uncorrected Energy
-21.2863
eV/atom
Volume/atom
30.55
ų
c/a Ratio
1.4581
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0227
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.696
Family
Binary Alloy
Matrix Element
Sm · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972454
Reference Citation
The crystal structure and related material properties of Sm2Mg were obtained from the Materials Project database (MP-ID: mp-972454, 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_Sm2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80036732
_cell_length_b 8.90916896
_cell_length_c 5.54143064
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 77.68512069
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mg
_chemical_formula_sum 'Sm4 Mg2'
_cell_volume 183.30524320
_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 0.97777436 0.04445429 0.00000000 1.0
Sm Sm1 1 0.66183510 0.67633180 -0.00000000 1.0
Sm Sm2 1 0.80000464 0.39998971 0.49999900 1.0
Sm Sm3 1 0.11594190 0.76811220 0.49999900 1.0
Mg Mg4 1 0.32161906 0.35675888 -0.00000000 1.0
Mg Mg5 1 0.45615594 0.08768612 0.49999900 1.0
