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TlIn5O8

Alexandria ALEX

Alex-ID: agm006117519 · Space group: F-43m (#216)

Basic Information

Formula
TlIn5O8
Alex-ID
agm006117519
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
211.79
ų
Cell a
6.6908
Å
Cell b
6.6908
Å
Cell c
6.6908
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn5O8
Tl
1.00 · 7.1%
In
5.00 · 35.7%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-1.7531
eV/atom
Corrected total energy
-80.4233
eV
Raw total energy
-74.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3865
eV
DOS at Fermi level
3.6737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Tl3InO3 In2O3

Computed at

2023-08-11 05:13:55.315897

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: agm006117519).

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 agm006117519
data_agm006117519
_cell_length_a     6.69075
_cell_length_b     6.69075
_cell_length_c     6.69075
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       211.79200
_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 0.25000 0.25000 0.25000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.62406 0.62406 0.12782 1.00000
  In3 In 0.62406 0.62406 0.62406 1.00000
  In4 In 0.12782 0.62406 0.62406 1.00000
  In5 In 0.62406 0.12782 0.62406 1.00000
  O1 O 0.39261 0.82216 0.39261 1.00000
  O2 O 0.82216 0.39261 0.39261 1.00000
  O3 O 0.39261 0.39261 0.39261 1.00000
  O4 O 0.39261 0.39261 0.82216 1.00000
  O5 O 0.86418 0.86418 0.40746 1.00000
  O6 O 0.40746 0.86418 0.86418 1.00000
  O7 O 0.86418 0.86418 0.86418 1.00000
  O8 O 0.86418 0.40746 0.86418 1.00000
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