Hg3Sb
Traditional Materials TRAMP-ID: mp-977242 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hg3Sb
MP-ID
mp-977242
Elements
2
Sites
8
Density
11.4380
g/cm³
Volume
210.08
ų
Cell a
6.4792
Å
Cell b
6.4792
Å
Cell c
5.7786
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 |
|---|---|---|---|
| 15.79 | 5.6111 | 1.5 | (1,0,-1,0) |
| 22.08 | 4.0256 | 4.0 | (1,0,-1,1) |
| 22.08 | 4.0256 | 2.0 | (1,-1,0,1) |
| 27.53 | 3.2396 | 2.3 | (2,-1,-1,0) |
| 30.95 | 2.8893 | 48.0 | (0,0,0,2) |
| 31.90 | 2.8056 | 33.3 | (2,0,-2,0) |
| 35.57 | 2.5238 | 100.0 | (2,0,-2,1) |
| 35.57 | 2.5238 | 50.0 | (2,-2,0,1) |
| 41.90 | 2.1563 | 1.6 | (2,-1,-1,2) |
| 45.04 | 2.0128 | 17.4 | (2,0,-2,2) |
| 45.04 | 2.0128 | 8.7 | (2,-2,0,2) |
| 45.56 | 1.9910 | 1.6 | (3,-1,-2,1) |
| 56.84 | 1.6198 | 26.3 | (4,-2,-2,0) |
| 58.09 | 1.5880 | 24.6 | (2,0,-2,3) |
| 58.09 | 1.5880 | 12.3 | (2,-2,0,3) |
| 64.50 | 1.4446 | 6.0 | (0,0,0,4) |
| 66.14 | 1.4129 | 11.2 | (2,2,-4,2) |
| 66.14 | 1.4129 | 22.3 | (4,-2,-2,2) |
| 66.67 | 1.4028 | 4.1 | (4,0,-4,0) |
| 68.88 | 1.3632 | 22.3 | (4,0,-4,1) |
| 73.77 | 1.2844 | 6.2 | (2,0,-2,4) |
| 75.31 | 1.2619 | 3.9 | (4,0,-4,2) |
| 75.31 | 1.2619 | 1.9 | (4,-4,0,2) |
| 85.67 | 1.1339 | 13.0 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
0.12572
eV/atom
Energy/atom
-43.32672
eV/atom
Energy above Hull
0.1257
eV/atom
Uncorrected Energy
-1.0863
eV/atom
Volume/atom
26.26
ų
c/a Ratio
0.8919
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.638
Family
Binary Alloy
Matrix Element
Hg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977242
Reference Citation
The crystal structure and related material properties of Hg3Sb were obtained from the Materials Project database (MP-ID: mp-977242, 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_Hg3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47914957
_cell_length_b 6.47914957
_cell_length_c 5.77856100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999562
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3Sb
_chemical_formula_sum 'Hg6 Sb2'
_cell_volume 210.08080095
_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 0.16772700 0.33545400 0.25000000 1.0
Hg Hg1 1 0.66454600 0.83227300 0.25000000 1.0
Hg Hg2 1 0.16772700 0.83227300 0.25000000 1.0
Hg Hg3 1 0.83227300 0.66454600 0.75000000 1.0
Hg Hg4 1 0.33545400 0.16772700 0.75000000 1.0
Hg Hg5 1 0.83227300 0.16772700 0.75000000 1.0
Sb Sb6 1 0.33333300 0.66666700 0.75000000 1.0
Sb Sb7 1 0.66666700 0.33333300 0.25000000 1.0
