Zn3Hg
Traditional Materials TRAMP-ID: mp-972095 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Zn3Hg
MP-ID
mp-972095
Elements
2
Sites
8
Density
9.5552
g/cm³
Volume
137.92
ų
Cell a
5.8789
Å
Cell b
5.8789
Å
Cell c
4.6080
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.42 | 5.0912 | 7.8 | (1,0,-1,0) |
| 26.08 | 3.4165 | 34.3 | (1,0,-1,1) |
| 30.41 | 2.9394 | 14.2 | (2,-1,-1,0) |
| 35.26 | 2.5456 | 24.4 | (2,0,-2,0) |
| 39.10 | 2.3040 | 24.8 | (0,0,0,2) |
| 40.48 | 2.2282 | 100.0 | (2,0,-2,1) |
| 43.09 | 2.0991 | 1.8 | (1,0,-1,2) |
| 47.23 | 1.9243 | 4.2 | (3,-1,-2,0) |
| 50.32 | 1.8133 | 7.5 | (2,-1,-1,2) |
| 51.46 | 1.7757 | 7.9 | (3,-1,-2,1) |
| 53.65 | 1.7082 | 14.5 | (2,0,-2,2) |
| 54.04 | 1.6971 | 2.9 | (3,0,-3,0) |
| 62.93 | 1.4769 | 3.6 | (3,-1,-2,2) |
| 63.23 | 1.4705 | 3.2 | (1,0,-1,3) |
| 63.27 | 1.4697 | 17.0 | (4,-2,-2,0) |
| 68.69 | 1.3664 | 3.0 | (3,0,-3,2) |
| 69.64 | 1.3501 | 3.6 | (4,-1,-3,1) |
| 69.64 | 1.3501 | 1.8 | (3,1,-4,1) |
| 71.77 | 1.3151 | 17.8 | (2,0,-2,3) |
| 74.56 | 1.2728 | 2.6 | (4,0,-4,0) |
| 76.95 | 1.2391 | 12.8 | (4,-2,-2,2) |
| 76.95 | 1.2391 | 6.4 | (2,2,-4,2) |
| 77.86 | 1.2269 | 4.6 | (4,-4,0,1) |
| 77.86 | 1.2269 | 9.2 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
0.10218
eV/atom
Energy/atom
-18.92272
eV/atom
Energy above Hull
0.1022
eV/atom
Uncorrected Energy
-0.9185
eV/atom
Volume/atom
17.24
ų
c/a Ratio
0.7838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Zn · 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
0.738
Family
Zn-based Alloy
Matrix Element
Zn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972095
Reference Citation
The crystal structure and related material properties of Zn3Hg were obtained from the Materials Project database (MP-ID: mp-972095, 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_Zn3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87884825
_cell_length_b 5.87884825
_cell_length_c 4.60801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Hg
_chemical_formula_sum 'Zn6 Hg2'
_cell_volume 137.92052734
_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
Zn Zn0 1 0.15836100 0.31672100 0.25000000 1.0
Zn Zn1 1 0.68327900 0.84163900 0.25000000 1.0
Zn Zn2 1 0.15836100 0.84163900 0.25000000 1.0
Zn Zn3 1 0.84163900 0.68327900 0.75000000 1.0
Zn Zn4 1 0.31672100 0.15836100 0.75000000 1.0
Zn Zn5 1 0.84163900 0.15836100 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
