Basic Information
Formula
SmMgGa
MP-ID
mp-11157
Elements
3
Sites
9
Density
5.7642
g/cm³
Volume
211.21
ų
Cell a
7.3641
Å
Cell b
7.3641
Å
Cell c
4.4972
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.89 | 6.3775 | 20.4 | (1,0,-1,0) |
| 19.74 | 4.4972 | 35.9 | (0,0,0,1) |
| 24.17 | 3.6820 | 33.7 | (2,-1,-1,0) |
| 27.98 | 3.1887 | 30.9 | (2,-2,0,0) |
| 27.98 | 3.1887 | 15.5 | (2,0,-2,0) |
| 31.40 | 2.8490 | 38.9 | (1,-2,1,1) |
| 31.40 | 2.8490 | 77.7 | (2,-1,-1,1) |
| 34.48 | 2.6012 | 100.0 | (2,-2,0,1) |
| 34.48 | 2.6012 | 50.0 | (2,0,-2,1) |
| 37.30 | 2.4105 | 24.4 | (3,-2,-1,0) |
| 37.30 | 2.4105 | 12.2 | (3,-1,-2,0) |
| 40.10 | 2.2486 | 37.5 | (0,0,0,2) |
| 42.53 | 2.1258 | 6.9 | (0,3,-3,0) |
| 42.53 | 2.1258 | 13.8 | (3,0,-3,0) |
| 42.55 | 2.1245 | 19.2 | (3,-2,-1,1) |
| 42.55 | 2.1245 | 3.8 | (3,-1,-2,1) |
| 42.63 | 2.1207 | 1.8 | (1,-1,0,2) |
| 47.37 | 1.9191 | 3.8 | (1,-2,1,2) |
| 47.37 | 1.9191 | 7.5 | (2,-1,-1,2) |
| 49.51 | 1.8410 | 4.1 | (2,-4,2,0) |
| 49.51 | 1.8410 | 8.2 | (4,-2,-2,0) |
| 49.61 | 1.8377 | 19.3 | (2,0,-2,2) |
| 51.68 | 1.7688 | 15.3 | (3,-4,1,0) |
| 51.68 | 1.7688 | 15.3 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
-0.48608
eV/atom
Energy/atom
-3.61179
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6816
eV/atom
Volume/atom
23.47
ų
c/a Ratio
0.6107
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
57.196
GPa
GVRH
43.313
GPa
Young's Modulus E
103.750
GPa
Poisson Ratio ν
0.198
Pugh Ratio K/G
1.321
Vickers Hardness Est.
10.097
GPa
Ductility
Ductile
Anisotropy
0.343
Lame λ
28.321
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3430
Homogeneous Poisson ν
0.1980
Debye Temperature
432.4
K
Sound Velocity
3,025.5
m/s
Homogeneity
0.1980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11157
Reference Citation
The crystal structure and related material properties of SmMgGa were obtained from the Materials Project database (MP-ID: mp-11157, 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_SmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36408804
_cell_length_b 7.36408984
_cell_length_c 4.49721481
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000444
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgGa
_chemical_formula_sum 'Sm3 Mg3 Ga3'
_cell_volume 211.20893879
_cell_formula_units_Z 3
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 1.00000000 0.57612530 0.00000000 1.0
Sm Sm1 1 0.42387470 0.42387470 0.00000000 1.0
Sm Sm2 1 0.57612530 0.00000000 -0.00000000 1.0
Mg Mg3 1 1.00000000 0.24340813 0.50000000 1.0
Mg Mg4 1 0.75659187 0.75659187 0.50000000 1.0
Mg Mg5 1 0.24340813 0.00000000 0.50000000 1.0
Ga Ga6 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga7 1 0.66666700 0.33333300 0.50000000 1.0
Ga Ga8 1 -0.00000000 -0.00000000 0.00000000 1.0
