HgS

Elasticity Data ELA

MP-ID: mp-9252 · Space group: P3_221 (#154)

Materials Project API

Basic Information

Formula

HgS

MP-ID

mp-9252

Elements

Sites

Density

6.9952

g/cm³

Volume

165.69

Å³

Cell a

4.4307

Cell b

4.4307

Cell c

9.7456

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3_221

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
23.18	3.8371	14.4	(1,0,-1,0)
24.94	3.5703	100.0	(1,0,-1,1)
27.46	3.2485	22.3	(0,0,0,3)
29.63	3.0146	26.1	(1,-1,0,2)
29.63	3.0146	52.3	(1,0,-1,2)
36.23	2.4793	16.9	(1,0,-1,3)
40.73	2.2154	15.9	(2,-1,-1,0)
41.82	2.1602	21.1	(2,-1,-1,1)
44.03	2.0568	27.0	(1,0,-1,4)
44.95	2.0167	11.2	(2,-1,-1,2)
48.35	1.8824	18.6	(2,0,-2,1)
49.82	1.8303	13.8	(2,-1,-1,3)
49.82	1.8303	6.9	(1,1,-2,3)
51.17	1.7852	16.9	(2,0,-2,2)
52.67	1.7378	13.6	(1,0,-1,5)
55.64	1.6520	6.2	(2,0,-2,3)
56.11	1.6391	5.9	(2,-1,-1,4)
56.67	1.6243	5.9	(0,0,0,6)
61.52	1.5073	9.8	(2,0,-2,4)
62.05	1.4958	2.1	(1,0,-1,6)
63.58	1.4634	6.1	(2,-1,-1,5)
64.22	1.4503	13.4	(3,-1,-2,0)
65.02	1.4345	6.2	(3,-1,-2,1)
65.02	1.4345	3.1	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.37166

eV/atom

Energy/atom

-2.59519

eV/atom

Energy above Hull

0.0039

eV/atom

Uncorrected Energy

-2.3437

eV/atom

Volume/atom

27.61

Å³

c/a Ratio

2.1996

Electronic Properties

Metallic

Non-metal

Band Gap

1.704

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

7.841

GPa

G_VRH

7.541

GPa

Young's Modulus E

17.131

GPa

Poisson Ratio ν

0.136

Pugh Ratio K/G

1.040

Vickers Hardness Est.

3.230

GPa

Ductility

Ductile

Anisotropy

0.759

Lame λ

2.814

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 A^U

0.7590

Homogeneous Poisson ν

0.1360

Debye Temperature

112.1

Sound Velocity

1,138.8

m/s

Homogeneity

0.1360

Related Tasks

Related computation task IDs (6)

aaabndzm aaaclsrt aaaendii aaafaohw aaafaprs aaafjgsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9252

Reference Citation

The crystal structure and related material properties of HgS were obtained from the Materials Project database (MP-ID: mp-9252, 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   4.43070827
_cell_length_b   4.43070827
_cell_length_c   9.74559100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgS
_chemical_formula_sum   'Hg3 S3'
_cell_volume   165.68573061
_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  0.75845000  0.75845000  0.00000000  1.0
  Hg  Hg1  1  0.24155000  0.00000000  0.66666700  1.0
  Hg  Hg2  1  0.00000000  0.24155000  0.33333300  1.0
  S  S3  1  0.45651200  0.45651200  0.50000000  1.0
  S  S4  1  0.54348800  0.00000000  0.16666700  1.0
  S  S5  1  0.00000000  0.54348800  0.83333300  1.0

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