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Tl6GaHg2

Alexandria ALEX

Alex-ID: agm005659838 · Space group: C2/m (#12)

Basic Information

Formula
Tl6GaHg2
Alex-ID
agm005659838
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.26
ų
Cell a
3.5927
Å
Cell b
6.5803
Å
Cell c
12.0095
Å
α angle
71.40
°
β angle
81.40
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6GaHg2
Tl
6.00 · 66.7%
Ga
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-17.6101
eV
Raw total energy
-17.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

Tl Ga Tl4Hg3

Computed at

2023-07-07 05:53:39.883453

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: agm005659838).

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 agm005659838
data_agm005659838
_cell_length_a     3.59269
_cell_length_b     6.58029
_cell_length_c     12.00953
_cell_angle_alpha  71.40406
_cell_angle_beta   81.39761
_cell_angle_gamma  74.15782
_cell_volume       258.26336
_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
  Tl1 Tl 0.65643 0.57176 0.11538 1.00000
  Tl2 Tl 0.34357 0.42824 0.88462 1.00000
  Tl3 Tl 0.30508 0.78895 0.60089 1.00000
  Tl4 Tl 0.97412 0.69695 0.35481 1.00000
  Tl5 Tl 0.02588 0.30305 0.64519 1.00000
  Tl6 Tl 0.69492 0.21105 0.39911 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.36206 0.09700 0.17888 1.00000
  Hg2 Hg 0.63794 0.90300 0.82112 1.00000
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