Hg3Rh
Traditional Materials TRAMP-ID: mp-975452 · Space group: I4/mmm (#139)
Basic Information
Formula
Hg3Rh
MP-ID
mp-975452
Elements
2
Sites
4
Density
14.7173
g/cm³
Volume
79.51
ų
Cell a
5.4545
Å
Cell b
5.4545
Å
Cell c
5.4545
Å
α Angle
135.16
°
β Angle
135.16
°
γ Angle
65.28
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.33 | 4.5930 | 1.9 | (1,1,-1) |
| 23.47 | 3.7900 | 5.0 | (1,0,-1) |
| 30.38 | 2.9420 | 1.4 | (1,-1,0) |
| 36.26 | 2.4774 | 100.0 | (2,0,-1) |
| 36.43 | 2.4661 | 1.8 | (2,1,-2) |
| 39.23 | 2.2965 | 20.2 | (2,2,-2) |
| 43.50 | 2.0803 | 30.3 | (1,-1,1) |
| 50.01 | 1.8236 | 1.5 | (2,-1,-1) |
| 58.00 | 1.5901 | 1.0 | (3,0,-2) |
| 60.00 | 1.5418 | 23.5 | (3,1,-3) |
| 63.21 | 1.4710 | 10.1 | (2,-2,0) |
| 69.17 | 1.3581 | 15.5 | (3,3,-4) |
| 75.11 | 1.2648 | 24.7 | (3,-1,-2) |
| 76.98 | 1.2387 | 11.6 | (4,0,-2) |
| 84.35 | 1.1483 | 2.3 | (4,4,-4) |
Energy Properties
Formation Energy/atom
0.19471
eV/atom
Energy/atom
-42.86520
eV/atom
Energy above Hull
0.2072
eV/atom
Uncorrected Energy
-1.8617
eV/atom
Volume/atom
19.88
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.583
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975452
Reference Citation
The crystal structure and related material properties of Hg3Rh were obtained from the Materials Project database (MP-ID: mp-975452, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Hg3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45445954
_cell_length_b 5.45445954
_cell_length_c 5.45445954
_cell_angle_alpha 135.15984382
_cell_angle_beta 135.15984382
_cell_angle_gamma 65.28193953
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3Rh
_chemical_formula_sum 'Hg3 Rh1'
_cell_volume 79.50789692
_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
Hg Hg0 1 0.75000000 0.25000000 0.50000000 1.0
Hg Hg1 1 0.25000000 0.75000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
