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Sr6Tl5Hg

Alexandria ALEX

Alex-ID: agm006111464 · Space group: Cmmm (#65)

Basic Information

Formula
Sr6Tl5Hg
Alex-ID
agm006111464
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
409.14
ų
Cell a
5.7671
Å
Cell b
8.1734
Å
Cell c
9.1463
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Tl5Hg
Sr
6.00 · 50.0%
Tl
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-27.5840
eV
Raw total energy
-27.5840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sr4Tl3Hg SrTl

Computed at

2023-09-09 01:57:53.440165

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: agm006111464).

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 agm006111464
data_agm006111464
_cell_length_a     5.76708
_cell_length_b     8.17343
_cell_length_c     9.14633
_cell_angle_alpha  89.99989
_cell_angle_beta   71.62305
_cell_angle_gamma  89.99964
_cell_volume       409.14227
_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 0.83514 0.74995 0.32971 1.00000
  Sr2 Sr 0.83515 0.25005 0.32971 1.00000
  Sr3 Sr 0.50000 0.24750 1.00000 1.00000
  Sr4 Sr 0.50000 0.75250 0.00000 1.00000
  Sr5 Sr 0.16485 0.74995 0.67029 1.00000
  Sr6 Sr 0.16486 0.25005 0.67029 1.00000
  Tl1 Tl 0.66704 0.50000 0.66592 1.00000
  Tl2 Tl 0.33041 0.00000 0.33917 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66959 1.00000 0.66083 1.00000
  Tl5 Tl 0.33296 0.50000 0.33408 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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