Ga3Hg
Traditional Materials TRAMP-ID: mp-1184289 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ga3Hg
MP-ID
mp-1184289
Elements
2
Sites
8
Density
8.1213
g/cm³
Volume
167.56
ų
Cell a
6.1348
Å
Cell b
6.1348
Å
Cell c
5.1411
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 |
|---|---|---|---|
| 16.69 | 5.3129 | 11.6 | (1,0,-1,0) |
| 24.09 | 3.6945 | 31.9 | (1,0,-1,1) |
| 24.09 | 3.6945 | 15.9 | (1,-1,0,1) |
| 29.11 | 3.0674 | 18.6 | (2,-1,-1,0) |
| 33.74 | 2.6564 | 34.8 | (2,0,-2,0) |
| 34.90 | 2.5705 | 42.7 | (0,0,0,2) |
| 38.13 | 2.3600 | 100.0 | (2,0,-2,1) |
| 38.13 | 2.3600 | 50.0 | (2,-2,0,1) |
| 38.92 | 2.3139 | 3.2 | (1,0,-1,2) |
| 45.15 | 2.0081 | 4.9 | (3,-1,-2,0) |
| 46.07 | 1.9702 | 11.2 | (2,-1,-1,2) |
| 48.68 | 1.8705 | 11.7 | (3,-1,-2,1) |
| 49.33 | 1.8473 | 23.8 | (2,0,-2,2) |
| 51.61 | 1.7710 | 4.0 | (3,0,-3,0) |
| 56.42 | 1.6309 | 5.1 | (1,0,-1,3) |
| 58.31 | 1.5825 | 4.7 | (3,-1,-2,2) |
| 60.35 | 1.5337 | 8.5 | (2,2,-4,0) |
| 60.35 | 1.5337 | 17.0 | (4,-2,-2,0) |
| 63.82 | 1.4584 | 4.3 | (3,0,-3,2) |
| 64.73 | 1.4400 | 31.3 | (2,0,-2,3) |
| 65.95 | 1.4165 | 6.9 | (4,-1,-3,1) |
| 70.96 | 1.3282 | 3.9 | (4,0,-4,0) |
| 71.65 | 1.3171 | 30.6 | (4,-2,-2,2) |
| 72.51 | 1.3035 | 1.3 | (2,1,-3,3) |
Energy Properties
Formation Energy/atom
0.08708
eV/atom
Energy/atom
-20.83696
eV/atom
Energy above Hull
0.0871
eV/atom
Uncorrected Energy
-2.2599
eV/atom
Volume/atom
20.95
ų
c/a Ratio
0.8380
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
Ga · 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
0.583
Family
Binary Alloy
Matrix Element
Ga · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184289
Reference Citation
The crystal structure and related material properties of Ga3Hg were obtained from the Materials Project database (MP-ID: mp-1184289, 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_Ga3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13476942
_cell_length_b 6.13476942
_cell_length_c 5.14106500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Hg
_chemical_formula_sum 'Ga6 Hg2'
_cell_volume 167.56381606
_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
Ga Ga0 1 0.16069000 0.32137900 0.25000000 1.0
Ga Ga1 1 0.67862100 0.83931000 0.25000000 1.0
Ga Ga2 1 0.16069000 0.83931000 0.25000000 1.0
Ga Ga3 1 0.83931000 0.67862100 0.75000000 1.0
Ga Ga4 1 0.32137900 0.16069000 0.75000000 1.0
Ga Ga5 1 0.83931000 0.16069000 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
