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TlO8

Alexandria ALEX

Alex-ID: agm005548165 · Space group: I4/mmm (#139)

Basic Information

Formula
TlO8
Alex-ID
agm005548165
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.28
ų
Cell a
5.7182
Å
Cell b
6.2030
Å
Cell c
6.2030
Å
α angle
77.73
°
β angle
62.55
°
γ angle
62.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlO8
Tl
1.00 · 11.1%
O
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-43.8361
eV
Raw total energy
-38.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1926
Total magnetisation
4.4709
μB

Additional Information

Prototype ID

AB8_39_spg139

Decomposition

TlO4 O2

Computed at

2023-05-29 11:28:42.650902

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: agm005548165).

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 agm005548165
data_agm005548165
_cell_length_a     5.71822
_cell_length_b     6.20297
_cell_length_c     6.20297
_cell_angle_alpha  77.73385
_cell_angle_beta   62.55311
_cell_angle_gamma  62.55311
_cell_volume       173.27546
_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
  O1 O 0.60158 1.00000 0.79685 1.00000
  O2 O 0.39842 0.00000 0.20315 1.00000
  O3 O 0.00000 0.42009 0.57991 1.00000
  O4 O 0.39842 0.20315 0.00000 1.00000
  O5 O 0.57991 0.42009 0.42009 1.00000
  O6 O 0.60158 0.79685 1.00000 1.00000
  O7 O 1.00000 0.57991 0.42009 1.00000
  O8 O 0.42009 0.57991 0.57991 1.00000
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