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CsTl2Cd3

Alexandria ALEX

Alex-ID: agm005698553 · Space group: C2/m (#12)

Basic Information

Formula
CsTl2Cd3
Alex-ID
agm005698553
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.65
ų
Cell a
5.1493
Å
Cell b
9.9024
Å
Cell c
9.1349
Å
α angle
112.59
°
β angle
90.00
°
γ angle
105.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2Cd3
Cs
2.00 · 16.7%
Tl
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0380
eV/atom
Corrected total energy
-17.1759
eV
Raw total energy
-17.1759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
5.1438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Tl5Cd2 Cs5Tl11Cd2 CsCd11

Computed at

2023-08-07 10:15:42.764175

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: agm005698553).

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 agm005698553
data_agm005698553
_cell_length_a     5.14930
_cell_length_b     9.90240
_cell_length_c     9.13486
_cell_angle_alpha  112.58849
_cell_angle_beta   89.99999
_cell_angle_gamma  105.07025
_cell_volume       412.65401
_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 0.84312 0.68624 0.92433 1.00000
  Cs2 Cs 0.15688 0.31376 0.07567 1.00000
  Tl1 Tl 0.46603 0.93207 0.80337 1.00000
  Tl2 Tl 0.53397 0.06793 0.19663 1.00000
  Tl3 Tl 0.82559 0.65117 0.35168 1.00000
  Tl4 Tl 0.17441 0.34883 0.64832 1.00000
  Cd1 Cd 0.30572 0.61144 0.53381 1.00000
  Cd2 Cd 0.98712 0.97425 0.65260 1.00000
  Cd3 Cd 0.58394 0.16788 0.64616 1.00000
  Cd4 Cd 0.41606 0.83212 0.35384 1.00000
  Cd5 Cd 0.01288 0.02575 0.34740 1.00000
  Cd6 Cd 0.69428 0.38856 0.46619 1.00000
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