Rb2Hg7
Traditional Materials TRAMP-ID: mp-31474 · Space group: P-3m1 (#164)
Basic Information
Formula
Rb2Hg7
MP-ID
mp-31474
Elements
2
Sites
9
Density
9.1455
g/cm³
Volume
285.98
ų
Cell a
7.0844
Å
Cell b
7.0844
Å
Cell c
6.5797
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.46 | 6.5797 | 10.6 | (0,0,0,1) |
| 14.44 | 6.1353 | 10.1 | (1,0,-1,0) |
| 19.79 | 4.4872 | 18.0 | (1,0,-1,1) |
| 27.10 | 3.2899 | 4.0 | (0,0,0,2) |
| 28.62 | 3.1189 | 27.5 | (2,-1,-1,1) |
| 29.11 | 3.0676 | 12.2 | (2,0,-2,0) |
| 30.84 | 2.8993 | 28.1 | (1,0,-1,2) |
| 32.20 | 2.7803 | 100.0 | (2,0,-2,1) |
| 37.30 | 2.4106 | 5.7 | (2,-1,-1,2) |
| 38.84 | 2.3189 | 15.1 | (3,-1,-2,0) |
| 40.19 | 2.2436 | 38.5 | (2,0,-2,2) |
| 41.16 | 2.1932 | 11.2 | (0,0,0,3) |
| 43.84 | 2.0652 | 4.9 | (1,0,-1,3) |
| 46.50 | 1.9529 | 4.0 | (0,3,-3,1) |
| 46.50 | 1.9529 | 8.0 | (3,0,-3,1) |
| 48.00 | 1.8954 | 5.6 | (3,-1,-2,2) |
| 48.84 | 1.8647 | 3.1 | (2,-1,-1,3) |
| 51.20 | 1.7841 | 2.3 | (2,0,-2,3) |
| 51.61 | 1.7711 | 24.6 | (4,-2,-2,0) |
| 52.70 | 1.7369 | 5.3 | (3,0,-3,2) |
| 53.59 | 1.7102 | 1.5 | (4,-2,-2,1) |
| 55.80 | 1.6474 | 1.6 | (4,-1,-3,1) |
| 55.90 | 1.6449 | 1.1 | (0,0,0,4) |
| 57.87 | 1.5934 | 16.5 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.21101
eV/atom
Energy/atom
-0.66976
eV/atom
Energy above Hull
0.0045
eV/atom
Uncorrected Energy
-41.7312
eV/atom
Volume/atom
31.78
ų
c/a Ratio
0.9288
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.778
Element Family
N/A
Solute Fraction
0.222
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.639
Family
Binary Alloy
Matrix Element
Hg · 0.778
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31474
Reference Citation
The crystal structure and related material properties of Rb2Hg7 were obtained from the Materials Project database (MP-ID: mp-31474, 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_Rb2Hg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08437429
_cell_length_b 7.08437464
_cell_length_c 6.57971253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999840
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Hg7
_chemical_formula_sum 'Rb2 Hg7'
_cell_volume 285.98323628
_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
Rb Rb0 1 0.33333300 0.66666700 0.84567499 1.0
Rb Rb1 1 0.66666700 0.33333300 0.15432501 1.0
Hg Hg2 1 0.18053010 0.36106120 0.33587729 1.0
Hg Hg3 1 0.63893880 0.81946990 0.33587729 1.0
Hg Hg4 1 0.18053010 0.81946990 0.33587729 1.0
Hg Hg5 1 0.81946990 0.63893880 0.66412271 1.0
Hg Hg6 1 0.81946990 0.18053010 0.66412271 1.0
Hg Hg7 1 0.36106120 0.18053010 0.66412271 1.0
Hg Hg8 1 0.00000000 0.00000000 -0.00000000 1.0
