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Tl5GeCl8

Alexandria ALEX

Alex-ID: agm006116548 · Space group: F-43m (#216)

Basic Information

Formula
Tl5GeCl8
Alex-ID
agm006116548
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
541.58
ų
Cell a
9.1406
Å
Cell b
9.1406
Å
Cell c
9.1406
Å
α angle
119.81
°
β angle
119.81
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5GeCl8
Tl
5.00 · 35.7%
Ge
1.00 · 7.1%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.2556
eV/atom
Corrected total energy
-44.0583
eV
Raw total energy
-44.0583
eV

Electronic Structure

Indirect band gap
0.1647
eV
Direct band gap
0.3316
eV
DOS at Fermi level
2.2357
Total magnetisation
0.9916
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

TlGeCl3 GeCl4 TlCl

Computed at

2023-08-11 03:00:53.959257

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: agm006116548).

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 agm006116548
data_agm006116548
_cell_length_a     9.14060
_cell_length_b     9.14060
_cell_length_c     9.14060
_cell_angle_alpha  119.80702
_cell_angle_beta   119.80702
_cell_angle_gamma  90.33457
_cell_volume       541.58465
_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 0.87237 0.12902 0.74574 1.00000
  Tl2 Tl 0.87098 0.61672 0.74335 1.00000
  Tl3 Tl 0.38328 0.12663 0.25426 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.87337 0.12763 0.25665 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.14571 0.85282 0.29020 1.00000
  Cl2 Cl 0.14718 0.43738 0.29289 1.00000
  Cl3 Cl 0.63924 0.91729 0.27997 1.00000
  Cl4 Cl 0.08271 0.36268 0.72195 1.00000
  Cl5 Cl 0.64073 0.36076 0.27805 1.00000
  Cl6 Cl 0.14449 0.85429 0.70711 1.00000
  Cl7 Cl 0.56262 0.85551 0.70980 1.00000
  Cl8 Cl 0.63732 0.35927 0.72003 1.00000
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