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Sr3Tl3Hg8

Alexandria ALEX

Alex-ID: agm003376771 · Space group: Immm (#71)

Basic Information

Formula
Sr3Tl3Hg8
Alex-ID
agm003376771
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.85
ų
Cell a
5.2715
Å
Cell b
9.6241
Å
Cell c
9.6241
Å
α angle
62.96
°
β angle
74.11
°
γ angle
74.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl3Hg8
Sr
3.00 · 21.4%
Tl
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-18.8735
eV
Raw total energy
-18.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_28_spg71

Decomposition

SrTlHg2 SrHg3 Tl

Computed at

2022-02-09 01:03:51.317693

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: agm003376771).

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 agm003376771
data_agm003376771
_cell_length_a     5.27152
_cell_length_b     9.62406
_cell_length_c     9.62406
_cell_angle_alpha  62.95886
_cell_angle_beta   74.10520
_cell_angle_gamma  74.10520
_cell_volume       411.85018
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.79033 0.20967 0.20967 1.00000
  Sr3 Sr 0.20967 0.79033 0.79033 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.81170 0.18830 1.00000
  Tl3 Tl 0.00000 0.18830 0.81170 1.00000
  Hg1 Hg 0.64534 0.07343 0.63589 1.00000
  Hg2 Hg 0.35466 0.92657 0.36411 1.00000
  Hg3 Hg 0.64534 0.63589 0.07343 1.00000
  Hg4 Hg 0.35466 0.36411 0.92657 1.00000
  Hg5 Hg 0.83670 0.80538 0.52122 1.00000
  Hg6 Hg 0.16330 0.19462 0.47878 1.00000
  Hg7 Hg 0.83670 0.52122 0.80538 1.00000
  Hg8 Hg 0.16330 0.47878 0.19462 1.00000
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