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Cs3Tl3Cd10

Alexandria ALEX

Alex-ID: agm008535441 · Space group: P1 (#1)

Basic Information

Formula
Cs3Tl3Cd10
Alex-ID
agm008535441
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
525.78
ų
Cell a
5.5782
Å
Cell b
8.2920
Å
Cell c
11.6320
Å
α angle
101.97
°
β angle
92.57
°
γ angle
89.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl3Cd10
Cs
3.00 · 18.8%
Tl
3.00 · 18.8%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-19.1461
eV
Raw total energy
-19.1461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0837
eV
DOS at Fermi level
6.9561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_46_spg1

Decomposition

Cs3Cd8 Cs5Tl11Cd2 CsCd11

Computed at

2024-03-10 08:29:37.646457

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: agm008535441).

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 agm008535441
data_agm008535441
_cell_length_a     5.57818
_cell_length_b     8.29203
_cell_length_c     11.63205
_cell_angle_alpha  101.97415
_cell_angle_beta   92.56557
_cell_angle_gamma  89.06026
_cell_volume       525.78495
_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 0.11539 0.10154 0.64292 1.00000
  Cs2 Cs 0.10606 0.27913 0.30744 1.00000
  Cs3 Cs 0.59147 0.52927 0.15764 1.00000
  Tl1 Tl 0.61115 0.99043 0.37039 1.00000
  Tl2 Tl 0.12741 0.57266 0.61070 1.00000
  Tl3 Tl 0.06634 0.48289 0.92597 1.00000
  Cd1 Cd 0.56528 0.46496 0.79779 1.00000
  Cd2 Cd 0.11505 0.77684 0.37383 1.00000
  Cd3 Cd 0.62563 0.73150 0.52325 1.00000
  Cd4 Cd 0.62344 0.36815 0.53666 1.00000
  Cd5 Cd 0.57602 0.15478 0.88807 1.00000
  Cd6 Cd 0.59684 0.99154 0.09959 1.00000
  Cd7 Cd 0.31548 0.79910 0.86733 1.00000
  Cd8 Cd 0.09155 0.83394 0.12154 1.00000
  Cd9 Cd 0.80063 0.80721 0.79416 1.00000
  Cd10 Cd 0.07226 0.11604 0.98272 1.00000
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