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Hg3Au

Traditional Materials TRA

MP-ID: mp-973626 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Hg3Au
MP-ID
mp-973626
Elements
2
Sites
8
Density
13.8830
g/cm³
Volume
191.07
ų
Cell a
5.9477
Å
Cell b
5.9477
Å
Cell c
6.2370
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)
2θd (Å)Ihkl
28.62 3.1185 45.7 (0,0,0,2)
34.84 2.5754 6.9 (2,-2,0,0)
34.84 2.5754 13.8 (2,0,-2,0)
37.79 2.3805 100.0 (2,0,-2,1)
45.69 1.9858 6.6 (2,-2,0,2)
45.69 1.9858 13.1 (2,0,-2,2)
56.92 1.6177 10.3 (2,-2,0,3)
56.92 1.6177 20.7 (2,0,-2,3)
59.26 1.5593 6.1 (0,0,0,4)
62.46 1.4869 10.5 (4,-2,-2,0)
62.46 1.4869 5.2 (2,2,-4,0)
70.11 1.3422 15.0 (4,-2,-2,2)
70.11 1.3422 7.5 (2,2,-4,2)
70.62 1.3338 5.5 (2,0,-2,4)
73.55 1.2877 1.6 (4,0,-4,0)
75.37 1.2611 4.6 (4,-4,0,1)
75.37 1.2611 9.2 (4,0,-4,1)
80.74 1.1902 1.3 (4,-4,0,2)
80.74 1.1902 2.6 (4,0,-4,2)
86.74 1.1227 10.1 (2,0,-2,5)
89.53 1.0947 3.2 (4,-4,0,3)
89.53 1.0947 6.4 (4,0,-4,3)
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Energy Properties

Formation Energy/atom
0.11580
eV/atom
Energy/atom
-49.55630
eV/atom
Energy above Hull
0.1167
eV/atom
Uncorrected Energy
-0.9295
eV/atom
Volume/atom
23.88
ų
c/a Ratio
1.0487

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0041
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
35.965
GPa
GVRH
-8.384
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-4.290
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-14.240
Lame λ
41.554
GPa

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
0.644
Family
Binary Alloy
Matrix Element
Hg · 0.750

Related Tasks

Related computation task IDs (5)
aaadojsl aaaducgs aaaealdk aaaeqhyj aaafbgpi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973626
Reference Citation

The crystal structure and related material properties of Hg3Au were obtained from the Materials Project database (MP-ID: mp-973626, 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
Raw CIF Data 
# generated using pymatgen
data_Hg3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94765087
_cell_length_b   5.94765087
_cell_length_c   6.23701900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Au
_chemical_formula_sum   'Hg6 Au2'
_cell_volume   191.07267830
_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  0.16743400  0.33486700  0.25000000  1.0
  Hg  Hg1  1  0.66513300  0.83256600  0.25000000  1.0
  Hg  Hg2  1  0.16743400  0.83256600  0.25000000  1.0
  Hg  Hg3  1  0.83256600  0.66513300  0.75000000  1.0
  Hg  Hg4  1  0.33486700  0.16743400  0.75000000  1.0
  Hg  Hg5  1  0.83256600  0.16743400  0.75000000  1.0
  Au  Au6  1  0.33333300  0.66666700  0.75000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.25000000  1.0
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