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TlGa2HgCl8

Alexandria ALEX

Alex-ID: agm004895415 · Space group: R-3 (#148)

Basic Information

Formula
TlGa2HgCl8
Alex-ID
agm004895415
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
368.19
ų
Cell a
6.6943
Å
Cell b
6.6943
Å
Cell c
10.2440
Å
α angle
70.93
°
β angle
70.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa2HgCl8
Tl
1.00 · 8.3%
Ga
2.00 · 16.7%
Hg
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-1.3628
eV/atom
Corrected total energy
-35.1699
eV
Raw total energy
-35.1699
eV

Electronic Structure

Indirect band gap
0.1579
eV
Direct band gap
0.3298
eV
DOS at Fermi level
3.2057
Total magnetisation
0.9943
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

GaHgCl4 TlGaCl4

Computed at

2022-12-23 07:16:18.468309

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: agm004895415).

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 agm004895415
data_agm004895415
_cell_length_a     6.69435
_cell_length_b     6.69435
_cell_length_c     10.24405
_cell_angle_alpha  70.92877
_cell_angle_beta   70.92877
_cell_angle_gamma  60.00000
_cell_volume       368.19199
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.24469 0.24469 0.26592 1.00000
  Ga2 Ga 0.75531 0.75531 0.73408 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16762 0.16762 0.49715 1.00000
  Cl2 Cl 0.55914 0.31170 0.19146 1.00000
  Cl3 Cl 0.83238 0.83238 0.50285 1.00000
  Cl4 Cl 0.93770 0.55914 0.19146 1.00000
  Cl5 Cl 0.06230 0.44086 0.80854 1.00000
  Cl6 Cl 0.31170 0.93770 0.19146 1.00000
  Cl7 Cl 0.68830 0.06230 0.80854 1.00000
  Cl8 Cl 0.44086 0.68830 0.80854 1.00000
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