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Cs5Tl6Ag

Alexandria ALEX

Alex-ID: agm006136124 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Tl6Ag
Alex-ID
agm006136124
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
616.78
ų
Cell a
9.8703
Å
Cell b
8.0945
Å
Cell c
9.5337
Å
α angle
64.88
°
β angle
79.05
°
γ angle
63.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Tl6Ag
Cs
5.00 · 41.7%
Tl
6.00 · 50.0%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.0337
eV/atom
Corrected total energy
-21.7351
eV
Raw total energy
-21.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
11.3493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

CsTl2 CsTl Ag

Computed at

2023-08-16 22:09:16.659852

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: agm006136124).

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 agm006136124
data_agm006136124
_cell_length_a     9.87026
_cell_length_b     8.09446
_cell_length_c     9.53372
_cell_angle_alpha  64.87996
_cell_angle_beta   79.05124
_cell_angle_gamma  63.42259
_cell_volume       616.77578
_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 0.50000 0.21593 0.56814 1.00000
  Cs2 Cs 1.00000 0.63765 0.72470 1.00000
  Cs3 Cs 0.00000 0.36235 0.27530 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.78407 0.43186 1.00000
  Tl1 Tl 0.69178 0.96257 0.00000 1.00000
  Tl2 Tl 0.82338 0.94840 0.28626 1.00000
  Tl3 Tl 0.17662 0.76534 0.28626 1.00000
  Tl4 Tl 0.17662 0.05160 0.71374 1.00000
  Tl5 Tl 0.82338 0.23466 0.71374 1.00000
  Tl6 Tl 0.30822 0.03743 1.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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