SmGa
传统材料 TRAMP-ID: mp-999177 · Space group: Cmcm (#63)
Basic Information
Formula
SmGa
MP-ID
mp-999177
Elements
2
Sites
4
Density
7.2038
g/cm³
Volume
101.46
ų
Cell a
4.1287
Å
Cell b
4.4180
Å
Cell c
5.9850
Å
α Angle
111.66
°
β Angle
90.00
°
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 |
|---|---|---|---|
| 15.93 | 5.5624 | 3.4 | (0,0,1) |
| 21.64 | 4.1061 | 8.9 | (0,1,0) |
| 26.89 | 3.3153 | 49.1 | (1,0,1) |
| 30.71 | 2.9114 | 96.3 | (1,1,0) |
| 30.71 | 2.9114 | 96.3 | (1,1,-1) |
| 31.50 | 2.8403 | 88.9 | (0,1,1) |
| 32.19 | 2.7812 | 48.0 | (0,0,2) |
| 38.47 | 2.3401 | 100.0 | (1,1,1) |
| 39.05 | 2.3067 | 37.0 | (1,0,2) |
| 40.85 | 2.2090 | 50.7 | (0,2,-1) |
| 43.86 | 2.0644 | 41.4 | (2,0,0) |
| 49.41 | 1.8444 | 2.1 | (2,1,0) |
| 49.59 | 1.8383 | 18.8 | (1,2,0) |
| 51.00 | 1.7906 | 8.0 | (1,1,2) |
| 51.00 | 1.7906 | 8.0 | (1,1,-3) |
| 52.93 | 1.7298 | 11.8 | (0,2,1) |
| 52.93 | 1.7298 | 11.8 | (0,2,-3) |
| 54.23 | 1.6914 | 21.8 | (1,0,3) |
| 54.99 | 1.6699 | 36.7 | (2,1,1) |
| 55.43 | 1.6576 | 20.5 | (2,0,2) |
| 57.79 | 1.5954 | 23.1 | (1,2,1) |
| 61.48 | 1.5083 | 30.0 | (2,2,-1) |
| 62.06 | 1.4954 | 28.8 | (0,1,3) |
| 68.12 | 1.3764 | 9.7 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.71587
eV/atom
Energy/atom
-21.30372
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3037
eV/atom
Volume/atom
25.37
ų
c/a Ratio
1.4496
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6256
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006170
μB/ų
Elastic Properties
Elastic data not available
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-999177
Reference Citation
The crystal structure and related material properties of SmGa were obtained from the Materials Project database (MP-ID: mp-999177, 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_SmGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12874055
_cell_length_b 4.41802835
_cell_length_c 5.98495792
_cell_angle_alpha 111.65976927
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa
_chemical_formula_sum 'Sm2 Ga2'
_cell_volume 101.46262753
_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 0.25000000 0.13999177 0.27998354 1.0
Sm Sm1 1 0.75000000 0.86000823 0.72001646 1.0
Ga Ga2 1 0.25000000 0.42788881 0.85577662 1.0
Ga Ga3 1 0.75000000 0.57211119 0.14422338 1.0
