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Sr2AlHgS5

Alexandria ALEX

Alex-ID: agm005159840 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2AlHgS5
Alex-ID
agm005159840
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
431.45
ų
Cell a
3.9458
Å
Cell b
9.0443
Å
Cell c
12.3884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlHgS5
Sr
4.00 · 22.2%
Al
2.00 · 11.1%
Hg
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-1.5212
eV/atom
Corrected total energy
-83.6265
eV
Raw total energy
-76.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7441
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

SrHgS2 HgS9 Sr(AlS2)2 SrS

Computed at

2023-01-06 13:58:04.935856

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159840).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005159840
data_agm005159840
_cell_length_a     3.94578
_cell_length_b     9.04425
_cell_length_c     12.38840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.59966
_cell_volume       431.45340
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.87646 0.75291 0.81491 1.00000
  Sr2 Sr 0.10848 0.21696 0.66790 1.00000
  Sr3 Sr 0.12354 0.24709 0.31491 1.00000
  Sr4 Sr 0.89152 0.78304 0.16790 1.00000
  Al1 Al 0.56219 0.12438 0.93300 1.00000
  Al2 Al 0.43781 0.87562 0.43300 1.00000
  Hg1 Hg 0.78111 0.56222 0.53611 1.00000
  Hg2 Hg 0.21889 0.43778 0.03611 1.00000
  S1 S 0.36649 0.73297 0.99589 1.00000
  S2 S 0.68888 0.37776 0.88919 1.00000
  S3 S 0.50343 0.00685 0.77408 1.00000
  S4 S 0.27857 0.55714 0.68256 1.00000
  S5 S 0.95647 0.91293 0.53033 1.00000
  S6 S 0.63351 0.26703 0.49589 1.00000
  S7 S 0.31112 0.62224 0.38919 1.00000
  S8 S 0.49657 0.99315 0.27408 1.00000
  S9 S 0.72143 0.44286 0.18256 1.00000
  S10 S 0.04353 0.08707 0.03033 1.00000
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