Sm2Mg
Traditional Materials TRAMP-ID: mp-979028 · Space group: I4/mmm (#139)
Basic Information
Formula
Sm2Mg
MP-ID
mp-979028
Elements
2
Sites
3
Density
5.8835
g/cm³
Volume
91.73
ų
Cell a
3.7781
Å
Cell b
3.7781
Å
Cell c
6.9595
Å
α Angle
105.74
°
β Angle
105.74
°
γ Angle
90.04
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 13.78 | 6.4267 | 28.7 | (0,0,1) |
| 24.56 | 3.6248 | 35.4 | (1,0,0) |
| 24.56 | 3.6248 | 35.4 | (1,0,-1) |
| 27.76 | 3.2134 | 22.1 | (0,0,2) |
| 31.57 | 2.8337 | 100.0 | (1,0,1) |
| 31.57 | 2.8337 | 100.0 | (1,0,-2) |
| 33.53 | 2.6725 | 43.9 | (1,-1,0) |
| 33.56 | 2.6706 | 43.8 | (1,1,-1) |
| 36.41 | 2.4676 | 5.6 | (1,-1,1) |
| 36.43 | 2.4661 | 2.8 | (1,1,0) |
| 36.43 | 2.4661 | 2.8 | (1,1,-2) |
| 42.18 | 2.1422 | 20.7 | (0,0,3) |
| 44.07 | 2.0547 | 12.7 | (1,-1,2) |
| 44.09 | 2.0539 | 6.4 | (1,1,1) |
| 44.09 | 2.0539 | 6.4 | (1,1,-3) |
| 48.17 | 1.8891 | 31.7 | (2,0,-1) |
| 50.35 | 1.8124 | 2.3 | (2,0,0) |
| 50.35 | 1.8124 | 2.3 | (2,0,-2) |
| 54.78 | 1.6757 | 8.0 | (2,-1,0) |
| 54.82 | 1.6747 | 4.0 | (2,1,-1) |
| 54.82 | 1.6747 | 4.0 | (2,1,-2) |
| 54.93 | 1.6715 | 19.0 | (1,-1,3) |
| 54.95 | 1.6710 | 9.5 | (1,1,2) |
| 54.95 | 1.6710 | 9.5 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.03930
eV/atom
Energy/atom
-3.72852
eV/atom
Energy above Hull
0.0171
eV/atom
Uncorrected Energy
-21.2759
eV/atom
Volume/atom
30.58
ų
c/a Ratio
1.8421
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4983
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005430
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
0.691
Family
Binary Alloy
Matrix Element
Sm · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979028
Reference Citation
The crystal structure and related material properties of Sm2Mg were obtained from the Materials Project database (MP-ID: mp-979028, 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 3.77809444
_cell_length_b 3.77809444
_cell_length_c 6.95948199
_cell_angle_alpha 105.73813663
_cell_angle_beta 105.73813663
_cell_angle_gamma 90.04085463
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mg
_chemical_formula_sum 'Sm2 Mg1'
_cell_volume 91.73470374
_cell_formula_units_Z 1
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 0.09278177 0.09278177 0.01889754 1.0
Sm Sm1 1 0.40721723 0.40721723 0.64776846 1.0
Mg Mg2 1 0.75000000 0.75000000 0.33333300 1.0
