SmHg2
Traditional Materials TRAMP-ID: mp-1008777 · Space group: P-3m1 (#164)
Basic Information
Formula
SmHg2
MP-ID
mp-1008777
Elements
2
Sites
3
Density
10.4408
g/cm³
Volume
87.72
ų
Cell a
3.4189
Å
Cell b
5.4430
Å
Cell c
5.4430
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.83 | 4.7138 | 2.9 | (0,1,-1,-1) |
| 26.06 | 3.4189 | 55.1 | (1,0,-1,0) |
| 32.35 | 2.7676 | 10.6 | (1,1,-2,-1) |
| 32.91 | 2.7215 | 100.0 | (0,2,-2,-1) |
| 42.45 | 2.1293 | 91.9 | (1,2,-3,-1) |
| 46.82 | 1.9405 | 3.9 | (1,2,-3,-2) |
| 53.61 | 1.7094 | 5.9 | (2,0,-2,0) |
| 57.33 | 1.6070 | 6.8 | (2,1,-3,-1) |
| 58.41 | 1.5800 | 4.1 | (1,2,-3,1) |
| 58.76 | 1.5713 | 6.5 | (0,3,-3,-3) |
| 58.76 | 1.5713 | 13.0 | (0,3,-3,0) |
| 64.36 | 1.4476 | 20.6 | (2,2,-4,-1) |
| 65.36 | 1.4277 | 8.6 | (1,3,-4,-3) |
| 65.36 | 1.4277 | 17.3 | (1,0,-1,3) |
| 67.71 | 1.3838 | 4.2 | (2,2,-4,-2) |
| 69.02 | 1.3608 | 12.1 | (0,4,-4,-2) |
| 75.14 | 1.2643 | 17.5 | (1,2,-3,-4) |
| 77.36 | 1.2335 | 3.9 | (2,3,-5,-2) |
| 77.36 | 1.2335 | 1.9 | (2,2,-4,1) |
| 78.29 | 1.2211 | 1.2 | (1,4,-5,-1) |
| 83.58 | 1.1568 | 10.3 | (2,3,-5,-3) |
| 88.21 | 1.1077 | 4.1 | (3,1,-4,-1) |
Energy Properties
Formation Energy/atom
-0.18582
eV/atom
Energy/atom
-43.00867
eV/atom
Energy above Hull
0.3221
eV/atom
Uncorrected Energy
-1.8669
eV/atom
Volume/atom
29.24
ų
c/a Ratio
1.5921
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008777
Reference Citation
The crystal structure and related material properties of SmHg2 were obtained from the Materials Project database (MP-ID: mp-1008777, 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_SmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41886400
_cell_length_b 5.44303424
_cell_length_c 5.44303424
_cell_angle_alpha 120.00000297
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHg2
_chemical_formula_sum 'Sm1 Hg2'
_cell_volume 87.71918283
_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 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.05489600 0.66666700 0.33333300 1.0
Hg Hg2 1 0.94510400 0.33333300 0.66666700 1.0
