Hg3As
Traditional Materials TRAMP-ID: mp-973599 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hg3As
MP-ID
mp-973599
Elements
2
Sites
8
Density
11.5699
g/cm³
Volume
194.24
ų
Cell a
6.1225
Å
Cell b
6.1225
Å
Cell c
5.9836
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 |
|---|---|---|---|
| 16.72 | 5.3022 | 3.5 | (1,0,-1,0) |
| 22.40 | 3.9684 | 11.3 | (1,0,-1,1) |
| 29.17 | 3.0612 | 4.0 | (2,-1,-1,0) |
| 29.86 | 2.9918 | 39.1 | (0,0,0,2) |
| 33.81 | 2.6511 | 14.2 | (2,0,-2,0) |
| 33.81 | 2.6511 | 7.1 | (2,-2,0,0) |
| 34.42 | 2.6056 | 1.3 | (1,0,-1,2) |
| 37.09 | 2.4239 | 100.0 | (2,0,-2,1) |
| 42.24 | 2.1396 | 3.1 | (2,-1,-1,2) |
| 45.73 | 1.9842 | 18.6 | (2,0,-2,2) |
| 47.87 | 1.9003 | 2.2 | (3,-1,-2,1) |
| 47.87 | 1.9003 | 1.1 | (3,-2,-1,1) |
| 48.78 | 1.8668 | 1.6 | (1,0,-1,3) |
| 57.85 | 1.5938 | 28.0 | (2,0,-2,3) |
| 60.49 | 1.5306 | 5.4 | (2,2,-4,0) |
| 60.49 | 1.5306 | 10.9 | (4,-2,-2,0) |
| 60.88 | 1.5217 | 1.1 | (3,0,-3,2) |
| 62.04 | 1.4959 | 5.0 | (0,0,0,4) |
| 68.91 | 1.3626 | 7.4 | (2,2,-4,2) |
| 68.91 | 1.3626 | 14.9 | (4,-2,-2,2) |
| 71.12 | 1.3256 | 1.7 | (4,0,-4,0) |
| 72.56 | 1.3028 | 3.2 | (2,0,-2,4) |
| 72.56 | 1.3028 | 1.6 | (2,-2,0,4) |
| 73.12 | 1.2942 | 9.5 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
0.27674
eV/atom
Energy/atom
-40.42600
eV/atom
Energy above Hull
0.2767
eV/atom
Uncorrected Energy
-1.1158
eV/atom
Volume/atom
24.28
ų
c/a Ratio
0.9773
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
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
0.457
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973599
Reference Citation
The crystal structure and related material properties of Hg3As were obtained from the Materials Project database (MP-ID: mp-973599, 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_Hg3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12245340
_cell_length_b 6.12245340
_cell_length_c 5.98354500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999347
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3As
_chemical_formula_sum 'Hg6 As2'
_cell_volume 194.24068356
_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 0.16686500 0.33372900 0.25000000 1.0
Hg Hg1 1 0.66627100 0.83313500 0.25000000 1.0
Hg Hg2 1 0.16686500 0.83313500 0.25000000 1.0
Hg Hg3 1 0.83313500 0.66627100 0.75000000 1.0
Hg Hg4 1 0.33372900 0.16686500 0.75000000 1.0
Hg Hg5 1 0.83313500 0.16686500 0.75000000 1.0
As As6 1 0.33333300 0.66666700 0.75000000 1.0
As As7 1 0.66666700 0.33333300 0.25000000 1.0
