Hg3Ge
Traditional Materials TRAMP-ID: mp-1184688 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hg3Ge
MP-ID
mp-1184688
Elements
2
Sites
8
Density
11.7726
g/cm³
Volume
190.25
ų
Cell a
6.4705
Å
Cell b
6.4705
Å
Cell c
5.2472
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 |
|---|---|---|---|
| 15.82 | 5.6036 | 3.0 | (1,0,-1,0) |
| 23.22 | 3.8301 | 11.2 | (1,0,-1,1) |
| 27.57 | 3.2352 | 4.5 | (2,-1,-1,0) |
| 31.94 | 2.8018 | 23.4 | (2,0,-2,0) |
| 34.18 | 2.6236 | 26.2 | (0,0,0,2) |
| 36.35 | 2.4715 | 100.0 | (2,0,-2,1) |
| 42.69 | 2.1180 | 1.2 | (3,-1,-2,0) |
| 44.46 | 2.0378 | 2.6 | (2,-1,-1,2) |
| 46.22 | 1.9640 | 2.9 | (3,-1,-2,1) |
| 47.48 | 1.9151 | 15.8 | (2,0,-2,2) |
| 48.75 | 1.8679 | 1.0 | (3,0,-3,0) |
| 55.00 | 1.6696 | 1.2 | (1,0,-1,3) |
| 55.78 | 1.6480 | 1.1 | (3,-1,-2,2) |
| 56.92 | 1.6176 | 18.5 | (4,-2,-2,0) |
| 60.88 | 1.5216 | 1.1 | (3,0,-3,2) |
| 62.31 | 1.4902 | 1.6 | (4,-1,-3,1) |
| 62.61 | 1.4837 | 20.9 | (2,0,-2,3) |
| 66.78 | 1.4009 | 2.9 | (4,0,-4,0) |
| 68.10 | 1.3769 | 21.8 | (4,-2,-2,2) |
| 69.44 | 1.3535 | 15.4 | (4,0,-4,1) |
| 71.98 | 1.3118 | 3.1 | (0,0,0,4) |
| 76.26 | 1.2486 | 1.2 | (5,-2,-3,1) |
| 77.19 | 1.2358 | 3.9 | (4,0,-4,2) |
| 80.92 | 1.1880 | 3.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.25491
eV/atom
Energy/atom
-40.23894
eV/atom
Energy above Hull
0.2549
eV/atom
Uncorrected Energy
-1.1286
eV/atom
Volume/atom
23.78
ų
c/a Ratio
0.8110
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
0.551
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184688
Reference Citation
The crystal structure and related material properties of Hg3Ge were obtained from the Materials Project database (MP-ID: mp-1184688, 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_Hg3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47045800
_cell_length_b 6.47045800
_cell_length_c 5.24724400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3Ge
_chemical_formula_sum 'Hg6 Ge2'
_cell_volume 190.25318511
_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 0.16863400 0.33726800 0.25000000 1.0
Hg Hg1 1 0.66273200 0.83136600 0.25000000 1.0
Hg Hg2 1 0.16863400 0.83136600 0.25000000 1.0
Hg Hg3 1 0.83136600 0.66273200 0.75000000 1.0
Hg Hg4 1 0.33726800 0.16863400 0.75000000 1.0
Hg Hg5 1 0.83136600 0.16863400 0.75000000 1.0
Ge Ge6 1 0.33333300 0.66666700 0.75000000 1.0
Ge Ge7 1 0.66666700 0.33333300 0.25000000 1.0
