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Cs5(Tl2Pt)2

Alexandria ALEX

Alex-ID: agm005674326 · Space group: Immm (#71)

Basic Information

Formula
Cs5(Tl2Pt)2
Alex-ID
agm005674326
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
503.97
ų
Cell a
4.2762
Å
Cell b
10.6203
Å
Cell c
12.4902
Å
α angle
115.20
°
β angle
99.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(Tl2Pt)2
Cs
5.00 · 45.5%
Tl
4.00 · 36.4%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-25.6175
eV
Raw total energy
-25.6175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6182
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Cs2Tl2Pt Cs2Pt3 CsTl

Computed at

2023-06-21 12:30:42.101710

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: agm005674326).

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 agm005674326
data_agm005674326
_cell_length_a     4.27616
_cell_length_b     10.62026
_cell_length_c     12.49020
_cell_angle_alpha  115.20166
_cell_angle_beta   99.85399
_cell_angle_gamma  89.99820
_cell_volume       503.97479
_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 0.84402 0.05958 0.68803 1.00000
  Cs2 Cs 0.15598 0.94042 0.31197 1.00000
  Cs3 Cs 0.84398 0.62840 0.68798 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.15602 0.37160 0.31202 1.00000
  Tl1 Tl 0.31569 0.31570 0.63138 1.00000
  Tl2 Tl 0.00004 0.34794 0.00012 1.00000
  Tl3 Tl 0.68431 0.68430 0.36862 1.00000
  Tl4 Tl 0.99996 0.65206 0.99988 1.00000
  Pt1 Pt 0.43791 0.43775 0.87584 1.00000
  Pt2 Pt 0.56209 0.56225 0.12416 1.00000
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