Sm3In
传统材料 TRAMP-ID: mp-1005752 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sm3In
MP-ID
mp-1005752
Elements
2
Sites
8
Density
7.8421
g/cm³
Volume
239.65
ų
Cell a
7.0275
Å
Cell b
7.0275
Å
Cell c
5.6034
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 21.56 | 4.1223 | 1.6 | (1,0,-1,1) |
| 29.35 | 3.0430 | 7.9 | (2,-2,0,0) |
| 29.35 | 3.0430 | 15.8 | (2,0,-2,0) |
| 31.94 | 2.8017 | 25.7 | (0,0,0,2) |
| 33.51 | 2.6741 | 100.0 | (2,0,-2,1) |
| 43.93 | 2.0611 | 5.2 | (2,-2,0,2) |
| 43.93 | 2.0611 | 10.5 | (2,0,-2,2) |
| 52.05 | 1.7569 | 12.3 | (4,-2,-2,0) |
| 52.05 | 1.7569 | 6.2 | (2,2,-4,0) |
| 57.93 | 1.5918 | 20.7 | (2,0,-2,3) |
| 60.89 | 1.5215 | 1.9 | (4,0,-4,0) |
| 62.39 | 1.4884 | 14.2 | (4,-2,-2,2) |
| 62.39 | 1.4884 | 7.1 | (2,2,-4,2) |
| 63.34 | 1.4683 | 5.0 | (4,-4,0,1) |
| 63.34 | 1.4683 | 10.0 | (4,0,-4,1) |
| 66.78 | 1.4008 | 3.0 | (0,0,0,4) |
| 70.42 | 1.3371 | 1.2 | (4,-4,0,2) |
| 70.42 | 1.3371 | 2.4 | (4,0,-4,2) |
| 74.58 | 1.2725 | 3.3 | (2,0,-2,4) |
| 81.61 | 1.1797 | 2.5 | (4,-4,0,3) |
| 81.61 | 1.1797 | 4.9 | (4,0,-4,3) |
| 86.35 | 1.1267 | 4.1 | (6,-4,-2,1) |
| 86.35 | 1.1267 | 4.1 | (6,-2,-4,1) |
| 86.35 | 1.1267 | 4.1 | (4,2,-6,1) |
Energy Properties
Formation Energy/atom
-0.36032
eV/atom
Energy/atom
-28.30466
eV/atom
Energy above Hull
0.0113
eV/atom
Uncorrected Energy
-28.3047
eV/atom
Volume/atom
29.96
ų
c/a Ratio
0.7974
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9546
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.714
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005752
Reference Citation
The crystal structure and related material properties of Sm3In were obtained from the Materials Project database (MP-ID: mp-1005752, 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_Sm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02751847
_cell_length_b 7.02751847
_cell_length_c 5.60336814
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002059
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3In
_chemical_formula_sum 'Sm6 In2'
_cell_volume 239.65345208
_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 0.17466334 0.34932668 0.25000000 1.0
Sm Sm1 1 0.65067332 0.82533666 0.25000000 1.0
Sm Sm2 1 0.17466334 0.82533666 0.25000000 1.0
Sm Sm3 1 0.82533666 0.65067332 0.75000000 1.0
Sm Sm4 1 0.34932668 0.17466334 0.75000000 1.0
Sm Sm5 1 0.82533666 0.17466334 0.75000000 1.0
In In6 1 0.33333300 0.66666700 0.75000000 1.0
In In7 1 0.66666700 0.33333300 0.25000000 1.0
