Basic Information
Formula
Sm3Hg
MP-ID
mp-980429
Elements
2
Sites
8
Density
9.3172
g/cm³
Volume
232.28
ų
Cell a
6.9991
Å
Cell b
6.9991
Å
Cell c
5.4753
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
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 |
|---|---|---|---|
| 14.61 | 6.0614 | 3.3 | (1,0,-1,0) |
| 14.61 | 6.0614 | 6.7 | (1,-1,0,0) |
| 29.47 | 3.0307 | 23.9 | (2,0,-2,0) |
| 29.47 | 3.0307 | 23.9 | (0,2,-2,0) |
| 29.47 | 3.0307 | 23.9 | (2,-2,0,0) |
| 32.71 | 2.7376 | 74.1 | (0,0,0,2) |
| 33.80 | 2.6516 | 100.0 | (2,0,-2,1) |
| 33.80 | 2.6516 | 100.0 | (0,2,-2,1) |
| 33.80 | 2.6516 | 100.0 | (2,-2,0,1) |
| 36.00 | 2.4950 | 1.7 | (1,-1,0,2) |
| 42.79 | 2.1134 | 1.7 | (3,-1,-2,1) |
| 42.79 | 2.1134 | 1.7 | (3,-2,-1,1) |
| 42.79 | 2.1134 | 1.7 | (2,-3,1,-1) |
| 44.60 | 2.0315 | 7.8 | (2,0,-2,-2) |
| 44.60 | 2.0315 | 7.8 | (2,0,-2,2) |
| 44.60 | 2.0315 | 15.5 | (0,2,-2,2) |
| 44.60 | 2.0315 | 15.5 | (2,-2,0,2) |
| 48.00 | 1.8955 | 1.2 | (0,3,-3,1) |
| 48.00 | 1.8955 | 1.2 | (3,-3,0,1) |
| 52.28 | 1.7498 | 18.8 | (2,2,-4,0) |
| 52.28 | 1.7498 | 18.8 | (4,-2,-2,0) |
| 52.28 | 1.7498 | 18.8 | (2,-4,2,0) |
| 59.09 | 1.5635 | 10.1 | (2,0,-2,-3) |
| 59.09 | 1.5635 | 10.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.22214
eV/atom
Energy/atom
-34.86379
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.8638
eV/atom
Volume/atom
29.04
ų
c/a Ratio
0.7823
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2046
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009490
μB/ų
Elastic Properties
KVRH
44.884
GPa
GVRH
17.740
GPa
Young's Modulus E
47.025
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.530
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.208
Lame λ
33.057
GPa
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
0.641
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980429
Reference Citation
The crystal structure and related material properties of Sm3Hg were obtained from the Materials Project database (MP-ID: mp-980429, 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_Sm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99910353
_cell_length_b 6.99909536
_cell_length_c 5.47526881
_cell_angle_alpha 90.00000094
_cell_angle_beta 90.00000792
_cell_angle_gamma 119.99994738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Hg
_chemical_formula_sum 'Sm6 Hg2'
_cell_volume 232.28471672
_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 0.17579758 0.35159385 0.25000287 1.0
Sm Sm1 1 0.64840317 0.82420086 0.25000222 1.0
Sm Sm2 1 0.17579746 0.82420251 0.25000285 1.0
Sm Sm3 1 0.82421056 0.64840168 0.74999808 1.0
Sm Sm4 1 0.35159557 0.17579232 0.74999873 1.0
Sm Sm5 1 0.82420444 0.17580304 0.74999806 1.0
Hg Hg6 1 0.33332651 0.66667056 0.75001689 1.0
Hg Hg7 1 0.66666170 0.33333619 0.24998429 1.0
