Ag2HgS2

Elasticity Data ELA

MP-ID: mp-9635 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ag2HgS2

MP-ID

mp-9635

Elements

Sites

Density

7.4399

g/cm³

Volume

214.47

Å³

Cell a

7.9802

Cell b

4.1981

Cell c

6.8231

α Angle

69.76

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
17.76	4.9936	21.4	(1,0,1)
22.28	3.9901	15.1	(2,0,0)
22.57	3.9389	3.0	(0,1,0)
24.72	3.6010	45.6	(1,1,1)
25.21	3.5321	8.7	(1,1,0)
26.32	3.3862	3.7	(2,0,1)
27.87	3.2009	23.1	(0,0,2)
29.24	3.0545	36.2	(0,1,2)
30.08	2.9708	23.5	(1,0,2)
31.36	2.8527	36.4	(1,1,2)
31.53	2.8372	40.8	(2,1,1)
31.93	2.8031	47.5	(2,1,0)
32.53	2.7525	100.0	(1,1,-1)
35.97	2.4968	17.2	(2,0,2)
36.58	2.4564	75.5	(3,0,1)
37.07	2.4254	15.1	(2,1,2)
40.62	2.2209	15.8	(3,1,1)
42.14	2.1445	6.4	(1,1,3)
43.92	2.0615	19.5	(1,0,3)
44.67	2.0284	17.5	(1,2,1)
45.20	2.0060	3.3	(3,1,2)
46.09	1.9695	4.0	(0,2,0)
46.72	1.9442	2.9	(2,1,3)
47.55	1.9121	10.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.24987

eV/atom

Energy/atom

-3.10394

eV/atom

Energy above Hull

0.0405

eV/atom

Uncorrected Energy

-2.9027

eV/atom

Volume/atom

21.45

Å³

c/a Ratio

0.8550

Electronic Properties

Metallic

Non-metal

Band Gap

0.419

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

52.636

GPa

G_VRH

12.745

GPa

Young's Modulus E

35.379

GPa

Poisson Ratio ν

0.388

Pugh Ratio K/G

4.130

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.080

Lame λ

44.139

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0800

Homogeneous Poisson ν

0.3880

Debye Temperature

158.5

Sound Velocity

1,479.2

m/s

Homogeneity

0.3880

Related Tasks

Related computation task IDs (5)

aaadneop aaadsueg aaadxrhc aaaerkaa aaafixqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9635

Reference Citation

The crystal structure and related material properties of Ag2HgS2 were obtained from the Materials Project database (MP-ID: mp-9635, 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_Ag2HgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98014700
_cell_length_b   4.19811200
_cell_length_c   6.82305343
_cell_angle_alpha   69.76092987
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2HgS2
_chemical_formula_sum   'Ag4 Hg2 S4'
_cell_volume   214.46955841
_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
  Ag  Ag0  1  0.15009900  0.38043100  0.40234600  1.0
  Ag  Ag1  1  0.65009900  0.61956900  0.09765400  1.0
  Ag  Ag2  1  0.34990100  0.38043100  0.90234600  1.0
  Ag  Ag3  1  0.84990100  0.61956900  0.59765400  1.0
  Hg  Hg4  1  0.50000000  0.00000000  0.50000000  1.0
  Hg  Hg5  1  0.00000000  0.00000000  0.00000000  1.0
  S  S6  1  0.87522300  0.18992300  0.26529300  1.0
  S  S7  1  0.37522300  0.81007700  0.23470700  1.0
  S  S8  1  0.12477700  0.81007700  0.73470700  1.0
  S  S9  1  0.62477700  0.18992300  0.76529300  1.0

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