HgS
Traditional Materials TRAMP-ID: mp-973676 · Space group: P6_3mc (#186)
Basic Information
Formula
HgS
MP-ID
mp-973676
Elements
2
Sites
4
Density
7.3747
g/cm³
Volume
104.77
ų
Cell a
4.1964
Å
Cell b
4.1964
Å
Cell c
6.8703
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 24.49 | 3.6342 | 39.9 | (1,0,-1,0) |
| 25.94 | 3.4351 | 34.4 | (0,0,0,2) |
| 27.77 | 3.2124 | 100.0 | (1,0,-1,1) |
| 35.98 | 2.4964 | 22.4 | (1,0,-1,2) |
| 43.11 | 2.0982 | 35.7 | (2,-1,-1,0) |
| 46.89 | 1.9375 | 39.1 | (1,0,-1,3) |
| 50.21 | 1.8171 | 5.7 | (2,0,-2,0) |
| 51.00 | 1.7906 | 22.4 | (2,-1,-1,2) |
| 51.00 | 1.7906 | 11.2 | (1,1,-2,2) |
| 52.06 | 1.7567 | 6.3 | (2,-2,0,1) |
| 52.06 | 1.7567 | 12.5 | (2,0,-2,1) |
| 53.34 | 1.7176 | 3.5 | (0,0,0,4) |
| 57.37 | 1.6062 | 5.9 | (2,0,-2,2) |
| 59.53 | 1.5529 | 3.8 | (1,0,-1,4) |
| 65.58 | 1.4234 | 4.8 | (2,-2,0,3) |
| 65.58 | 1.4234 | 9.6 | (2,0,-2,3) |
| 68.28 | 1.3736 | 3.1 | (3,-1,-2,0) |
| 68.28 | 1.3736 | 1.5 | (2,1,-3,0) |
| 69.83 | 1.3469 | 16.0 | (3,-1,-2,1) |
| 70.91 | 1.3291 | 9.1 | (2,-1,-1,4) |
| 73.71 | 1.2853 | 10.4 | (1,0,-1,5) |
| 74.38 | 1.2754 | 5.6 | (3,-1,-2,2) |
| 76.29 | 1.2482 | 1.9 | (2,0,-2,4) |
| 79.05 | 1.2114 | 6.2 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.37395
eV/atom
Energy/atom
-2.59749
eV/atom
Energy above Hull
0.0016
eV/atom
Uncorrected Energy
-28.8698
eV/atom
Volume/atom
26.19
ų
c/a Ratio
1.6372
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.543
Family
Binary Alloy
Matrix Element
Hg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973676
Reference Citation
The crystal structure and related material properties of HgS were obtained from the Materials Project database (MP-ID: mp-973676, 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_HgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19635635
_cell_length_b 4.19635635
_cell_length_c 6.87025325
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgS
_chemical_formula_sum 'Hg2 S2'
_cell_volume 104.77268912
_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 -0.00000000 -0.00000000 0.00012330 1.0
Hg Hg1 1 0.33333200 0.66666600 0.50012330 1.0
S S2 1 0.00000000 0.00000000 0.37487670 1.0
S S3 1 0.33333200 0.66666600 0.87487670 1.0
