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Tl4SbCl6

Alexandria ALEX

Alex-ID: agm006102495 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Tl4SbCl6
Alex-ID
agm006102495
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
693.18
ų
Cell a
8.7926
Å
Cell b
8.7926
Å
Cell c
8.9664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4SbCl6
Tl
8.00 · 36.4%
Sb
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-1.1313
eV/atom
Corrected total energy
-67.1108
eV
Raw total energy
-67.1108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8949
Total magnetisation
2.0626
μB

Additional Information

Prototype ID

AB4C6_38_spg128

Decomposition

Tl3SbCl6 Sb TlCl

Computed at

2023-10-03 20:19:10

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: agm006102495).

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 agm006102495
data_agm006102495
_cell_length_a     8.79256
_cell_length_b     8.79256
_cell_length_c     8.96640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       693.18415
_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 0.34129 0.15871 0.25000 1.00000
  Tl2 Tl 0.15871 0.65871 0.75000 1.00000
  Tl3 Tl 0.65871 0.84129 0.75000 1.00000
  Tl4 Tl 0.84129 0.34129 0.75000 1.00000
  Tl5 Tl 0.34129 0.15871 0.75000 1.00000
  Tl6 Tl 0.15871 0.65871 0.25000 1.00000
  Tl7 Tl 0.84129 0.34129 0.25000 1.00000
  Tl8 Tl 0.65871 0.84129 0.25000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.31639 0.86904 0.50000 1.00000
  Cl2 Cl 0.81639 0.63096 0.00000 1.00000
  Cl3 Cl 0.63096 0.18361 0.00000 1.00000
  Cl4 Cl 0.13096 0.31639 0.50000 1.00000
  Cl5 Cl 0.00000 0.00000 0.20524 1.00000
  Cl6 Cl 0.50000 0.50000 0.29476 1.00000
  Cl7 Cl 0.36904 0.81639 0.00000 1.00000
  Cl8 Cl 0.00000 0.00000 0.79476 1.00000
  Cl9 Cl 0.18361 0.36904 0.00000 1.00000
  Cl10 Cl 0.50000 0.50000 0.70524 1.00000
  Cl11 Cl 0.86904 0.68361 0.50000 1.00000
  Cl12 Cl 0.68361 0.13096 0.50000 1.00000
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