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Th6TlIn5

Alexandria ALEX

Alex-ID: agm006111423 · Space group: Immm (#71)

Basic Information

Formula
Th6TlIn5
Alex-ID
agm006111423
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.05
ų
Cell a
4.9553
Å
Cell b
9.1287
Å
Cell c
9.1287
Å
α angle
109.41
°
β angle
105.71
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TlIn5
Tl
1.00 · 8.3%
Th
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-63.7444
eV
Raw total energy
-63.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.9276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Th6TlIn5

Computed at

2023-08-28 11:59:45.491618

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: agm006111423).

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 agm006111423
data_agm006111423
_cell_length_a     4.95533
_cell_length_b     9.12868
_cell_length_c     9.12868
_cell_angle_alpha  109.41496
_cell_angle_beta   105.70895
_cell_angle_gamma  105.70896
_cell_volume       344.04682
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25057 0.08359 0.41755 1.00000
  Th2 Th 0.74943 0.58245 0.91641 1.00000
  Th3 Th 0.75129 0.25123 0.25123 1.00000
  Th4 Th 0.24871 0.74877 0.74877 1.00000
  Th5 Th 0.25057 0.41755 0.08359 1.00000
  Th6 Th 0.74943 0.91641 0.58245 1.00000
  In1 In 0.50000 0.16807 0.83193 1.00000
  In2 In 0.00000 0.33319 0.66681 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 1.00000 0.66681 0.33319 1.00000
  In5 In 0.50000 0.83193 0.16807 1.00000
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