Cd3Hg
Traditional Materials TRAMP-ID: mp-1183661 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Cd3Hg
MP-ID
mp-1183661
Elements
2
Sites
8
Density
10.0763
g/cm³
Volume
177.26
ų
Cell a
6.2749
Å
Cell b
6.2749
Å
Cell c
5.1984
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.31 | 5.4342 | 1.8 | (1,0,-1,0) |
| 23.69 | 3.7564 | 7.5 | (1,0,-1,1) |
| 28.45 | 3.1375 | 2.2 | (2,-1,-1,0) |
| 28.45 | 3.1375 | 1.1 | (1,1,-2,0) |
| 32.97 | 2.7171 | 23.4 | (2,0,-2,0) |
| 34.51 | 2.5992 | 27.6 | (0,0,0,2) |
| 37.34 | 2.4080 | 100.0 | (2,0,-2,1) |
| 45.31 | 2.0016 | 2.0 | (2,-1,-1,2) |
| 47.60 | 1.9103 | 1.7 | (3,-1,-2,1) |
| 48.47 | 1.8782 | 15.7 | (2,0,-2,2) |
| 58.87 | 1.5687 | 11.5 | (4,-2,-2,0) |
| 58.87 | 1.5687 | 5.7 | (2,2,-4,0) |
| 63.70 | 1.4610 | 20.3 | (2,0,-2,3) |
| 69.15 | 1.3586 | 1.8 | (4,0,-4,0) |
| 70.06 | 1.3431 | 13.6 | (4,-2,-2,2) |
| 70.06 | 1.3431 | 6.8 | (2,2,-4,2) |
| 71.82 | 1.3144 | 4.7 | (4,-4,0,1) |
| 71.82 | 1.3144 | 9.5 | (4,0,-4,1) |
| 72.77 | 1.2996 | 3.0 | (0,0,0,4) |
| 79.63 | 1.2040 | 1.2 | (4,-4,0,2) |
| 79.63 | 1.2040 | 2.4 | (4,0,-4,2) |
| 82.23 | 1.1724 | 3.3 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.03398
eV/atom
Energy/atom
-27.38671
eV/atom
Energy above Hull
0.0340
eV/atom
Uncorrected Energy
-27.3867
eV/atom
Volume/atom
22.16
ų
c/a Ratio
0.8285
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
Cd · 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
0.619
Family
Binary Alloy
Matrix Element
Cd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183661
Reference Citation
The crystal structure and related material properties of Cd3Hg were obtained from the Materials Project database (MP-ID: mp-1183661, 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_Cd3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27490315
_cell_length_b 6.27490315
_cell_length_c 5.19844378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Hg
_chemical_formula_sum 'Cd6 Hg2'
_cell_volume 177.26295807
_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 0.16633421 0.33267041 0.25000000 1.0
Cd Cd1 1 0.66732959 0.83366579 0.25000000 1.0
Cd Cd2 1 0.16633421 0.83366579 0.25000000 1.0
Cd Cd3 1 0.83366579 0.66732959 0.75000000 1.0
Cd Cd4 1 0.33267041 0.16633421 0.75000000 1.0
Cd Cd5 1 0.83366579 0.16633421 0.75000000 1.0
Hg Hg6 1 0.33333300 0.66666700 0.75000000 1.0
Hg Hg7 1 0.66666700 0.33333300 0.25000000 1.0
