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SrTl5Hg6

Alexandria ALEX

Alex-ID: agm006111470 · Space group: Cmmm (#65)

Basic Information

Formula
SrTl5Hg6
Alex-ID
agm006111470
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.77
ų
Cell a
5.7556
Å
Cell b
7.1721
Å
Cell c
8.9525
Å
α angle
90.00
°
β angle
71.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl5Hg6
Sr
1.00 · 8.3%
Tl
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-16.8917
eV
Raw total energy
-16.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tl4Hg3 SrHg3 Tl

Computed at

2023-09-18 19:55:27.056685

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: agm006111470).

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 agm006111470
data_agm006111470
_cell_length_a     5.75558
_cell_length_b     7.17209
_cell_length_c     8.95249
_cell_angle_alpha  90.00186
_cell_angle_beta   71.16713
_cell_angle_gamma  90.00087
_cell_volume       349.77029
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66976 0.50000 0.65945 1.00000
  Tl2 Tl 0.33396 0.00000 0.33141 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66604 1.00000 0.66859 1.00000
  Tl5 Tl 0.33024 0.50000 0.34055 1.00000
  Hg1 Hg 0.83243 0.74766 0.33560 1.00000
  Hg2 Hg 0.83246 0.25234 0.33560 1.00000
  Hg3 Hg 0.50001 0.26780 0.00000 1.00000
  Hg4 Hg 0.49999 0.73220 1.00000 1.00000
  Hg5 Hg 0.16754 0.74766 0.66440 1.00000
  Hg6 Hg 0.16757 0.25234 0.66440 1.00000
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