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Al2HgS4

Elasticity Data ELA

MP-ID: mp-7906 · Space group: I-4 (#82)

Basic Information

Formula
Al2HgS4
MP-ID
mp-7906
Elements
3
Sites
7
Density
3.9911
g/cm³
Volume
159.27
ų
Cell a
5.5758
Å
Cell b
5.5758
Å
Cell c
6.4645
Å
α Angle
115.55
°
β Angle
115.55
°
γ Angle
90.00
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.31 5.1230 31.9 (0,0,1)
18.11 4.8976 22.5 (1,0,-1)
18.11 4.8976 67.6 (0,1,-1)
22.55 3.9427 22.0 (1,1,-1)
22.55 3.9427 22.0 (1,-1,0)
28.57 3.1245 100.0 (1,1,-2)
30.70 2.9124 36.8 (1,0,-2)
32.11 2.7879 7.3 (2,0,-1)
35.03 2.5615 2.9 (0,0,2)
36.70 2.4488 29.6 (2,0,-2)
37.11 2.4229 11.0 (2,1,-2)
37.11 2.4229 11.0 (2,1,-1)
37.11 2.4229 22.0 (2,-1,-1)
42.07 2.1480 13.1 (1,1,-3)
42.07 2.1480 4.4 (1,-1,2)
45.01 2.0139 9.6 (2,1,-3)
45.01 2.0139 9.6 (2,-1,-2)
46.04 1.9714 11.2 (2,2,-2)
46.04 1.9714 11.2 (2,-2,0)
47.26 1.9234 10.5 (1,0,-3)
48.25 1.8862 39.4 (2,0,-3)
49.54 1.8398 2.4 (2,2,-3)
49.54 1.8398 2.4 (2,2,-1)
49.54 1.8398 4.7 (2,-2,1)
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Energy Properties

Formation Energy/atom
-1.10631
eV/atom
Energy/atom
-4.58494
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.5396
eV/atom
Volume/atom
22.75
ų
c/a Ratio
1.1594

Electronic Properties

Metallic
Non-metal
Band Gap
2.016
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
37.528
GPa
GVRH
22.148
GPa
Young's Modulus E
55.522
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.694
Vickers Hardness Est.
3.608
GPa
Ductility
Ductile
Anisotropy
0.834
Lame λ
22.763
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8340
Homogeneous Poisson ν
0.2530
Debye Temperature
274.8
K
Sound Velocity
2,616.3
m/s
Homogeneity
0.2530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7906
Reference Citation

The crystal structure and related material properties of Al2HgS4 were obtained from the Materials Project database (MP-ID: mp-7906, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Al2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57583360
_cell_length_b   5.57583351
_cell_length_c   6.46451977
_cell_angle_alpha   115.54783614
_cell_angle_beta   115.54783761
_cell_angle_gamma   89.99997807
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgS4
_chemical_formula_sum   'Al2 Hg1 S4'
_cell_volume   159.27341271
_cell_formula_units_Z   1
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
  Al  Al0  1  0.25000000  0.75000000  0.50000000  1.0
  Al  Al1  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg2  1  -0.00000000  0.00000000  0.00000000  1.0
  S  S3  1  0.86818660  0.85463855  0.27072578  1.0
  S  S4  1  0.40253918  0.41608722  0.27072578  1.0
  S  S5  1  0.14536145  0.59746082  0.72927422  1.0
  S  S6  1  0.58391278  0.13181340  0.72927422  1.0
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