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CsTl9Ir2

Alexandria ALEX

Alex-ID: agm047137753 · Space group: P6/mmm (#191)

Basic Information

Formula
CsTl9Ir2
Alex-ID
agm047137753
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
353.22
ų
Cell a
9.3754
Å
Cell b
9.3754
Å
Cell c
4.6415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl9Ir2
Cs
1.00 · 8.3%
Tl
9.00 · 75.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
0.0779
eV/atom
Corrected total energy
-38.9406
eV
Raw total energy
-38.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.6571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

CsTl11 CsTl3 Ir

Computed at

2025-05-19 09:46:53

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: agm047137753).

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 agm047137753
data_agm047137753
_cell_length_a     9.37537
_cell_length_b     9.37537
_cell_length_c     4.64147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02584
_cell_volume       353.22370
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.58354 0.79181 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.20836 0.79164 0.50000 1.00000
  Tl5 Tl 0.41646 0.20819 0.50000 1.00000
  Tl6 Tl 0.79181 0.58354 0.50000 1.00000
  Tl7 Tl 0.79164 0.20836 0.50000 1.00000
  Tl8 Tl 0.50000 0.50000 0.00000 1.00000
  Tl9 Tl 0.20819 0.41646 0.50000 1.00000
  Ir1 Ir 0.33341 0.66659 0.00000 1.00000
  Ir2 Ir 0.66659 0.33341 0.00000 1.00000
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