HgAu3
Traditional Materials TRAMP-ID: mp-1184705 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HgAu3
MP-ID
mp-1184705
Elements
2
Sites
8
Density
17.7504
g/cm³
Volume
148.09
ų
Cell a
5.8582
Å
Cell b
5.8582
Å
Cell c
4.9826
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.39 | 2.5367 | 15.3 | (2,0,-2,0) |
| 35.39 | 2.5367 | 7.7 | (2,-2,0,0) |
| 36.05 | 2.4913 | 29.2 | (0,0,0,2) |
| 39.88 | 2.2606 | 100.0 | (2,0,-2,1) |
| 51.41 | 1.7774 | 16.2 | (2,0,-2,2) |
| 63.52 | 1.4646 | 5.7 | (2,2,-4,0) |
| 63.52 | 1.4646 | 11.5 | (4,-2,-2,0) |
| 67.39 | 1.3895 | 21.8 | (2,0,-2,3) |
| 74.86 | 1.2683 | 1.8 | (4,0,-4,0) |
| 75.27 | 1.2626 | 21.4 | (4,-2,-2,2) |
| 76.47 | 1.2457 | 3.4 | (0,0,0,4) |
| 77.69 | 1.2291 | 9.9 | (4,0,-4,1) |
| 77.69 | 1.2291 | 4.9 | (4,-4,0,1) |
| 86.01 | 1.1303 | 2.6 | (4,0,-4,2) |
| 86.01 | 1.1303 | 1.3 | (4,-4,0,2) |
| 87.18 | 1.1181 | 2.6 | (2,0,-2,4) |
| 87.18 | 1.1181 | 1.3 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
0.04153
eV/atom
Energy/atom
-50.23914
eV/atom
Energy above Hull
0.0426
eV/atom
Uncorrected Energy
-50.2391
eV/atom
Volume/atom
18.51
ų
c/a Ratio
0.8505
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
Au · 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
0.778
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184705
Reference Citation
The crystal structure and related material properties of HgAu3 were obtained from the Materials Project database (MP-ID: mp-1184705, 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_HgAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85820170
_cell_length_b 5.85820170
_cell_length_c 4.98261377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999296
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgAu3
_chemical_formula_sum 'Hg2 Au6'
_cell_volume 148.08686083
_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
Hg Hg0 1 0.33333300 0.66666700 0.75000000 1.0
Hg Hg1 1 0.66666700 0.33333300 0.25000000 1.0
Au Au2 1 0.16516376 0.33032752 0.25000000 1.0
Au Au3 1 0.66967248 0.83483624 0.25000000 1.0
Au Au4 1 0.16516376 0.83483624 0.25000000 1.0
Au Au5 1 0.83483624 0.66967248 0.75000000 1.0
Au Au6 1 0.33032752 0.16516376 0.75000000 1.0
Au Au7 1 0.83483624 0.16516376 0.75000000 1.0
