HgS
Elasticity Data ELAMP-ID: mp-634 · Space group: P3_121 (#152)
Basic Information
Formula
HgS
MP-ID
mp-634
Elements
2
Sites
6
Density
8.9749
g/cm³
Volume
129.14
ų
Cell a
3.9233
Å
Cell b
3.9232
Å
Cell c
9.6902
Å
α Angle
90.05
°
β Angle
89.95
°
γ Angle
120.02
°
Space Group
P3_121
Point Group
32
Crystal System
Trigonal
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 |
|---|---|---|---|
| 27.62 | 3.2301 | 76.4 | (0,0,0,3) |
| 27.81 | 3.2076 | 2.2 | (1,-1,0,1) |
| 27.83 | 3.2061 | 75.5 | (1,0,-1,1) |
| 27.83 | 3.2061 | 75.5 | (0,1,-1,-1) |
| 27.83 | 3.2057 | 75.5 | (1,-1,0,-1) |
| 27.84 | 3.2051 | 2.2 | (1,0,-1,-1) |
| 27.84 | 3.2051 | 2.2 | (0,1,-1,1) |
| 32.16 | 2.7833 | 100.0 | (1,-1,0,2) |
| 32.19 | 2.7808 | 99.8 | (1,0,-1,-2) |
| 32.19 | 2.7807 | 99.8 | (0,1,-1,2) |
| 46.01 | 1.9728 | 37.0 | (0,1,-1,-4) |
| 46.01 | 1.9728 | 37.1 | (1,0,-1,4) |
| 46.03 | 1.9717 | 37.0 | (1,-1,0,-4) |
| 46.28 | 1.9617 | 33.9 | (2,-1,-1,0) |
| 46.28 | 1.9616 | 33.9 | (1,-2,1,0) |
| 46.30 | 1.9609 | 33.9 | (1,1,-2,0) |
| 47.27 | 1.9230 | 1.4 | (2,-1,-1,1) |
| 47.27 | 1.9229 | 1.4 | (1,-2,1,1) |
| 47.29 | 1.9224 | 1.4 | (2,-1,-1,-1) |
| 47.29 | 1.9223 | 1.4 | (1,-2,1,-1) |
| 47.30 | 1.9220 | 1.4 | (1,1,-2,-1) |
| 47.30 | 1.9220 | 1.4 | (1,1,-2,1) |
| 54.48 | 1.6842 | 12.7 | (1,-1,0,5) |
| 54.52 | 1.6830 | 12.7 | (1,0,-1,-5) |
Energy Properties
Formation Energy/atom
-0.23582
eV/atom
Energy/atom
-2.45936
eV/atom
Energy above Hull
0.1397
eV/atom
Uncorrected Energy
-28.7317
eV/atom
Volume/atom
21.52
ų
c/a Ratio
2.4699
Electronic Properties
Metallic
Non-metal
Band Gap
1.724
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
KVRH
9.306
GPa
GVRH
7.553
GPa
Young's Modulus E
17.834
GPa
Poisson Ratio ν
0.181
Pugh Ratio K/G
1.232
Vickers Hardness Est.
2.113
GPa
Ductility
Ductile
Anisotropy
0.807
Lame λ
4.271
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8070
Homogeneous Poisson ν
0.1810
Debye Temperature
108.1
K
Sound Velocity
1,010.7
m/s
Homogeneity
0.1810
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-634
Reference Citation
The crystal structure and related material properties of HgS were obtained from the Materials Project database (MP-ID: mp-634, 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 3.92332176
_cell_length_b 3.92323984
_cell_length_c 9.69015360
_cell_angle_alpha 90.04869519
_cell_angle_beta 89.95219441
_cell_angle_gamma 120.02429520
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgS
_chemical_formula_sum 'Hg3 S3'
_cell_volume 129.13783449
_cell_formula_units_Z 3
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 0.63985669 0.63987714 0.00001064 1.0
Hg Hg1 1 0.36034389 0.99997531 0.33343401 1.0
Hg Hg2 1 0.00000111 0.36035575 0.66655118 1.0
S S3 1 0.74057564 0.74066011 0.50001412 1.0
S S4 1 0.25911660 0.99989512 0.83335677 1.0
S S5 1 0.00010707 0.25923656 0.16663328 1.0
