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Cs6Tl8O

Alexandria ALEX

Alex-ID: agm072993906 · Space group: P-1 (#2)

Basic Information

Formula
Cs6Tl8O
Alex-ID
agm072993906
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
710.16
ų
Cell a
8.8510
Å
Cell b
9.3358
Å
Cell c
9.9393
Å
α angle
71.75
°
β angle
67.41
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Tl8O
Cs
6.00 · 40.0%
Tl
8.00 · 53.3%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-33.5273
eV
Raw total energy
-32.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2097
eV
DOS at Fermi level
4.6625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1122_spg2

Decomposition

Cs8Tl8O CsTl3 Cs3TlO2

Computed at

2024-10-07 04:47:18.734704

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: agm072993906).

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 agm072993906
data_agm072993906
_cell_length_a     8.85104
_cell_length_b     9.33578
_cell_length_c     9.93927
_cell_angle_alpha  71.74680
_cell_angle_beta   67.41274
_cell_angle_gamma  74.58794
_cell_volume       710.16419
_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
  Cs1 Cs 0.15648 0.01591 0.74356 1.00000
  Cs2 Cs 0.59004 0.22736 0.59318 1.00000
  Cs3 Cs 0.01518 0.47605 0.22544 1.00000
  Cs4 Cs 0.84352 0.98409 0.25644 1.00000
  Cs5 Cs 0.40996 0.77264 0.40682 1.00000
  Cs6 Cs 0.98482 0.52395 0.77456 1.00000
  Tl1 Tl 0.37626 0.20537 0.33440 1.00000
  Tl2 Tl 0.62374 0.79463 0.66560 1.00000
  Tl3 Tl 0.32060 0.76969 0.05169 1.00000
  Tl4 Tl 0.58340 0.47711 0.13584 1.00000
  Tl5 Tl 0.32241 0.12332 0.06028 1.00000
  Tl6 Tl 0.67940 0.23031 0.94831 1.00000
  Tl7 Tl 0.41660 0.52289 0.86416 1.00000
  Tl8 Tl 0.67759 0.87668 0.93972 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
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