Hg3B
Traditional Materials TRAMP-ID: mp-1184725 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hg3B
MP-ID
mp-1184725
Elements
2
Sites
8
Density
12.0730
g/cm³
Volume
168.51
ų
Cell a
6.1635
Å
Cell b
6.1526
Å
Cell c
5.1722
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.78
°
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 |
|---|---|---|---|
| 16.56 | 5.3538 | 8.1 | (1,-1,0) |
| 16.74 | 5.2954 | 7.7 | (1,0,0) |
| 16.77 | 5.2860 | 7.7 | (0,1,0) |
| 23.92 | 3.7199 | 35.2 | (1,-1,1) |
| 24.05 | 3.7001 | 35.0 | (1,0,1) |
| 24.07 | 3.6969 | 35.0 | (0,1,1) |
| 28.98 | 3.0815 | 13.1 | (2,-1,0) |
| 29.03 | 3.0760 | 13.0 | (1,-2,0) |
| 29.35 | 3.0427 | 12.6 | (1,1,0) |
| 33.48 | 2.6769 | 22.9 | (2,-2,0) |
| 33.86 | 2.6477 | 22.4 | (2,0,0) |
| 33.92 | 2.6430 | 22.3 | (0,2,0) |
| 34.69 | 2.5861 | 84.4 | (0,0,2) |
| 37.84 | 2.3774 | 100.0 | (2,-2,1) |
| 38.19 | 2.3568 | 97.3 | (2,0,1) |
| 38.24 | 2.3535 | 96.9 | (0,2,1) |
| 38.67 | 2.3287 | 2.2 | (1,-1,2) |
| 38.75 | 2.3238 | 2.1 | (1,0,2) |
| 38.76 | 2.3230 | 2.1 | (0,1,2) |
| 44.84 | 2.0214 | 1.9 | (3,-2,0) |
| 44.90 | 2.0188 | 2.0 | (2,-3,0) |
| 45.06 | 2.0119 | 1.9 | (3,-1,0) |
| 45.16 | 2.0078 | 1.9 | (1,-3,0) |
| 45.49 | 1.9938 | 1.9 | (2,1,0) |
Energy Properties
Formation Energy/atom
1.05531
eV/atom
Energy/atom
-37.80714
eV/atom
Energy above Hull
1.0553
eV/atom
Uncorrected Energy
-0.8423
eV/atom
Volume/atom
21.06
ų
c/a Ratio
0.8392
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184725
Reference Citation
The crystal structure and related material properties of Hg3B were obtained from the Materials Project database (MP-ID: mp-1184725, 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_Hg3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16347344
_cell_length_b 6.15257038
_cell_length_c 5.17223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.77877256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3B
_chemical_formula_sum 'Hg6 B2'
_cell_volume 168.51127493
_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 0.17099600 0.34144700 0.25000100 1.0
Hg Hg1 1 0.65860200 0.82900800 0.25000100 1.0
Hg Hg2 1 0.17057700 0.82934500 0.25000100 1.0
Hg Hg3 1 0.82898700 0.65854300 0.75000100 1.0
Hg Hg4 1 0.34141600 0.17102700 0.75000100 1.0
Hg Hg5 1 0.82934600 0.17073600 0.75000100 1.0
B B6 1 0.33393200 0.66571500 0.75000100 1.0
B B7 1 0.66614500 0.33418300 0.25000100 1.0
