CdHg3
Traditional Materials TRAMP-ID: mp-1183652 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CdHg3
MP-ID
mp-1183652
Elements
2
Sites
8
Density
11.9167
g/cm³
Volume
199.04
ų
Cell a
6.5740
Å
Cell b
6.5740
Å
Cell c
5.3179
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
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.56 | 5.6932 | 1.2 | (1,0,-1,0) |
| 22.88 | 3.8863 | 4.5 | (1,0,-1,1) |
| 27.13 | 3.2870 | 1.9 | (2,-1,-1,0) |
| 31.43 | 2.8466 | 23.4 | (2,0,-2,0) |
| 33.71 | 2.6590 | 26.0 | (0,0,0,2) |
| 35.78 | 2.5097 | 100.0 | (2,0,-2,1) |
| 43.79 | 2.0673 | 1.1 | (2,-1,-1,2) |
| 46.75 | 1.9431 | 15.8 | (2,0,-2,2) |
| 55.95 | 1.6435 | 18.6 | (4,-2,-2,0) |
| 61.64 | 1.5047 | 6.9 | (2,-2,0,3) |
| 61.64 | 1.5047 | 13.9 | (2,0,-2,3) |
| 65.59 | 1.4233 | 2.9 | (4,0,-4,0) |
| 66.93 | 1.3980 | 21.8 | (4,-2,-2,2) |
| 68.21 | 1.3749 | 15.4 | (4,0,-4,1) |
| 70.88 | 1.3295 | 3.1 | (0,0,0,4) |
| 75.81 | 1.2548 | 1.3 | (4,-4,0,2) |
| 75.81 | 1.2548 | 2.6 | (4,0,-4,2) |
| 79.58 | 1.2046 | 3.4 | (2,0,-2,4) |
| 88.00 | 1.1098 | 8.3 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
0.03991
eV/atom
Energy/atom
-42.01219
eV/atom
Energy above Hull
0.0399
eV/atom
Uncorrected Energy
-42.0122
eV/atom
Volume/atom
24.88
ų
c/a Ratio
0.8089
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183652
Reference Citation
The crystal structure and related material properties of CdHg3 were obtained from the Materials Project database (MP-ID: mp-1183652, 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_CdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57399213
_cell_length_b 6.57399213
_cell_length_c 5.31791965
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000212
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg3
_chemical_formula_sum 'Cd2 Hg6'
_cell_volume 199.03559586
_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
Cd Cd0 1 0.33333300 0.66666700 0.75000000 1.0
Cd Cd1 1 0.66666700 0.33333300 0.25000000 1.0
Hg Hg2 1 0.16802194 0.33604587 0.25000000 1.0
Hg Hg3 1 0.66395413 0.83197806 0.25000000 1.0
Hg Hg4 1 0.16802194 0.83197806 0.25000000 1.0
Hg Hg5 1 0.83197806 0.66395413 0.75000000 1.0
Hg Hg6 1 0.33604587 0.16802194 0.75000000 1.0
Hg Hg7 1 0.83197806 0.16802194 0.75000000 1.0
