Navigation

HEAS Data Platform · Materials Science Database

Cs5(TlCd)2

Alexandria ALEX

Alex-ID: agm009753572 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(TlCd)2
Alex-ID
agm009753572
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
542.44
ų
Cell a
11.1188
Å
Cell b
11.1188
Å
Cell c
8.4346
Å
α angle
80.95
°
β angle
80.95
°
γ angle
31.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(TlCd)2
Cs
5.00 · 55.6%
Tl
2.00 · 22.2%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-10.5041
eV
Raw total energy
-10.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_491_spg2

Decomposition

Cs3Cd2 CsTl

Computed at

2024-04-12 01:34:10.091944

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: agm009753572).

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 agm009753572
data_agm009753572
_cell_length_a     11.11876
_cell_length_b     11.11876
_cell_length_c     8.43457
_cell_angle_alpha  80.94507
_cell_angle_beta   80.94507
_cell_angle_gamma  31.82423
_cell_volume       542.43844
_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 0.40417 0.40417 0.38550 1.00000
  Cs2 Cs 0.59583 0.59583 0.61450 1.00000
  Cs3 Cs 0.20909 0.20909 0.15965 1.00000
  Cs4 Cs 0.79091 0.79091 0.84035 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.23132 0.23132 0.60093 1.00000
  Tl2 Tl 0.76868 0.76868 0.39907 1.00000
  Cd1 Cd 0.40047 0.40047 0.87518 1.00000
  Cd2 Cd 0.59953 0.59953 0.12482 1.00000
Get direct link