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Cs5Tl2In

Alexandria ALEX

Alex-ID: agm005997254 · Space group: Cmcm (#63)

Basic Information

Formula
Cs5Tl2In
Alex-ID
agm005997254
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,107.53
ų
Cell a
5.1169
Å
Cell b
9.1446
Å
Cell c
24.6538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Tl2In
Cs
10.00 · 62.5%
Tl
4.00 · 25.0%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.0366
eV/atom
Corrected total energy
-24.1550
eV
Raw total energy
-24.1550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
13.0996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_430_spg63

Decomposition

Cs2In3 Cs CsTl

Computed at

2023-08-26 01:55:50

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: agm005997254).

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 agm005997254
data_agm005997254
_cell_length_a     5.11690
_cell_length_b     9.14460
_cell_length_c     24.65382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.24690
_cell_volume       1107.53134
_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 0.90174 0.80348 0.88607 1.00000
  Cs2 Cs 0.90174 0.80348 0.61393 1.00000
  Cs3 Cs 0.34343 0.68686 0.42673 1.00000
  Cs4 Cs 0.34343 0.68686 0.07327 1.00000
  Cs5 Cs 0.44653 0.89306 0.25000 1.00000
  Cs6 Cs 0.55347 0.10694 0.75000 1.00000
  Cs7 Cs 0.65657 0.31314 0.57327 1.00000
  Cs8 Cs 0.65657 0.31314 0.92673 1.00000
  Cs9 Cs 0.09826 0.19652 0.11393 1.00000
  Cs10 Cs 0.09826 0.19652 0.38607 1.00000
  Tl1 Tl 0.75031 0.50062 0.31847 1.00000
  Tl2 Tl 0.75031 0.50062 0.18153 1.00000
  Tl3 Tl 0.24969 0.49938 0.68153 1.00000
  Tl4 Tl 0.24969 0.49938 0.81847 1.00000
  In1 In 0.77646 0.55292 0.75000 1.00000
  In2 In 0.22354 0.44708 0.25000 1.00000
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