Sm3Mg
Traditional Materials TRAMP-ID: mp-978849 · Space group: I4/mmm (#139)
Basic Information
Formula
Sm3Mg
MP-ID
mp-978849
Elements
2
Sites
4
Density
6.4206
g/cm³
Volume
122.95
ų
Cell a
6.0929
Å
Cell b
6.0929
Å
Cell c
6.0929
Å
α Angle
131.86
°
β Angle
131.86
°
γ Angle
70.45
°
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 |
|---|---|---|---|
| 17.82 | 4.9772 | 6.5 | (1,1,-1) |
| 19.97 | 4.4467 | 20.2 | (1,0,0) |
| 25.34 | 3.5144 | 5.7 | (0,0,1) |
| 31.15 | 2.8709 | 100.0 | (1,1,0) |
| 32.44 | 2.7596 | 6.1 | (2,1,-1) |
| 36.09 | 2.4886 | 16.9 | (2,2,-2) |
| 36.15 | 2.4851 | 33.6 | (1,-1,1) |
| 40.58 | 2.2233 | 3.3 | (2,0,0) |
| 41.63 | 2.1693 | 6.2 | (1,0,1) |
| 44.62 | 2.0310 | 2.5 | (2,2,-1) |
| 49.31 | 1.8481 | 1.9 | (3,2,-2) |
| 49.35 | 1.8467 | 3.8 | (2,1,0) |
| 52.00 | 1.7585 | 23.7 | (3,1,-1) |
| 52.04 | 1.7572 | 11.8 | (0,0,2) |
| 55.45 | 1.6570 | 1.4 | (1,1,1) |
| 56.29 | 1.6342 | 1.3 | (2,-1,1) |
| 58.75 | 1.5717 | 1.1 | (1,-1,2) |
| 61.84 | 1.5003 | 14.1 | (3,3,-2) |
| 61.91 | 1.4988 | 28.0 | (2,0,1) |
| 62.64 | 1.4830 | 1.9 | (3,2,-1) |
| 64.97 | 1.4354 | 12.1 | (2,2,0) |
| 68.75 | 1.3654 | 1.4 | (1,0,2) |
| 70.92 | 1.3289 | 1.3 | (3,1,0) |
| 74.54 | 1.2730 | 1.1 | (2,1,1) |
Energy Properties
Formation Energy/atom
0.01749
eV/atom
Energy/atom
-3.92906
eV/atom
Energy above Hull
0.0598
eV/atom
Uncorrected Energy
-23.3395
eV/atom
Volume/atom
30.74
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.682
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978849
Reference Citation
The crystal structure and related material properties of Sm3Mg were obtained from the Materials Project database (MP-ID: mp-978849, 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_Sm3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09288316
_cell_length_b 6.09288316
_cell_length_c 6.09288316
_cell_angle_alpha 131.85849334
_cell_angle_beta 131.85849334
_cell_angle_gamma 70.45261329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Mg
_chemical_formula_sum 'Sm3 Mg1'
_cell_volume 122.94718544
_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 0.50000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.74999900 0.25000000 0.50000000 1.0
Sm Sm2 1 0.25000000 0.74999900 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
