Rb5Hg19
Traditional Materials TRAMP-ID: mp-31472 · Space group: I4/m (#87)
Basic Information
Formula
Rb5Hg19
MP-ID
mp-31472
Elements
2
Sites
24
Density
9.2147
g/cm³
Volume
763.81
ų
Cell a
9.9894
Å
Cell b
9.9894
Å
Cell c
9.9894
Å
α Angle
107.28
°
β Angle
107.28
°
γ Angle
113.95
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 11.04 | 8.0161 | 1.6 | (0,1,0) |
| 11.04 | 8.0161 | 1.6 | (1,0,0) |
| 11.04 | 8.0160 | 1.6 | (0,1,-1) |
| 11.04 | 8.0160 | 1.6 | (1,0,-1) |
| 16.28 | 5.4442 | 87.7 | (1,1,-1) |
| 18.63 | 4.7634 | 19.9 | (0,1,1) |
| 18.63 | 4.7634 | 19.9 | (1,-2,1) |
| 18.63 | 4.7634 | 40.4 | (2,-1,0) |
| 23.75 | 3.7457 | 2.7 | (1,-1,-2) |
| 23.75 | 3.7457 | 4.6 | (1,-1,2) |
| 23.75 | 3.7456 | 2.7 | (2,-2,1) |
| 26.86 | 3.3194 | 1.4 | (1,1,1) |
| 26.86 | 3.3193 | 1.4 | (1,-3,1) |
| 26.86 | 3.3193 | 2.8 | (3,-1,-1) |
| 28.38 | 3.1451 | 2.5 | (1,0,2) |
| 28.38 | 3.1451 | 2.5 | (2,-3,0) |
| 28.38 | 3.1451 | 2.5 | (0,1,-3) |
| 28.38 | 3.1451 | 2.7 | (3,-2,0) |
| 28.93 | 3.0859 | 5.2 | (0,2,1) |
| 28.93 | 3.0859 | 45.6 | (1,-3,0) |
| 28.93 | 3.0859 | 45.6 | (2,0,1) |
| 28.93 | 3.0858 | 10.4 | (3,-1,0) |
| 28.93 | 3.0858 | 45.6 | (0,2,-3) |
| 28.93 | 3.0858 | 5.2 | (2,0,-3) |
Energy Properties
Formation Energy/atom
-0.20928
eV/atom
Energy/atom
-0.65871
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.2137
eV/atom
Volume/atom
31.83
ų
c/a Ratio
1.0000
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 · 0.792
Element Family
N/A
Solute Fraction
0.208
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.643
Family
Binary Alloy
Matrix Element
Hg · 0.792
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31472
Reference Citation
The crystal structure and related material properties of Rb5Hg19 were obtained from the Materials Project database (MP-ID: mp-31472, 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_Rb5Hg19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98937982
_cell_length_b 9.98942475
_cell_length_c 9.98938525
_cell_angle_alpha 107.27835273
_cell_angle_beta 107.27840920
_cell_angle_gamma 113.95146812
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Hg19
_chemical_formula_sum 'Rb5 Hg19'
_cell_volume 763.81104661
_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 0.50000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.67779330 0.88300754 0.56080461 1.0
Rb Rb2 1 0.88301485 0.32219554 0.20521226 1.0
Rb Rb3 1 0.11698515 0.67780446 0.79478674 1.0
Rb Rb4 1 0.32220670 0.11699246 0.43919539 1.0
Hg Hg5 1 0.47661789 0.06564928 0.81647223 1.0
Hg Hg6 1 0.24917771 0.66014227 0.18352703 1.0
Hg Hg7 1 0.06565035 0.24917411 0.58902784 1.0
Hg Hg8 1 0.75000501 0.24999958 0.50000077 1.0
Hg Hg9 1 0.24999499 0.75000042 0.49999923 1.0
Hg Hg10 1 0.29939752 0.39113088 0.25187399 1.0
Hg Hg11 1 0.39113904 0.13925924 0.09174153 1.0
Hg Hg12 1 0.04751655 0.29939740 0.90825748 1.0
Hg Hg13 1 0.13925590 0.04752120 0.74812366 1.0
Hg Hg14 1 0.70060248 0.60886912 0.74812601 1.0
Hg Hg15 1 0.60886096 0.86073976 0.90825847 1.0
Hg Hg16 1 0.95248345 0.70060260 0.09174252 1.0
Hg Hg17 1 0.86074310 0.95247880 0.25187634 1.0
Hg Hg18 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg19 1 0.66014822 0.47661797 0.41097491 1.0
Hg Hg20 1 0.93434965 0.75082589 0.41097216 1.0
Hg Hg21 1 0.75082229 0.33985773 0.81647297 1.0
Hg Hg22 1 0.52338211 0.93435072 0.18352777 1.0
Hg Hg23 1 0.33985178 0.52338203 0.58902509 1.0
