Navigation

HEAS Data Platform · Materials Science Database

Cs2Ba(Tl4Cd)3

Alexandria ALEX

Alex-ID: agm004499208 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Ba(Tl4Cd)3
Alex-ID
agm004499208
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
698.75
ų
Cell a
12.6599
Å
Cell b
12.6599
Å
Cell c
12.6599
Å
α angle
38.26
°
β angle
38.26
°
γ angle
38.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ba(Tl4Cd)3
Cs
2.00 · 11.1%
Ba
1.00 · 5.6%
Tl
12.00 · 66.7%
Cd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-34.3820
eV
Raw total energy
-34.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
8.2191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

BaTl4Cd CsTl11 BaCd11 Cs5Tl11Cd2

Computed at

2022-06-21 11:38:25.421904

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: agm004499208).

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 agm004499208
data_agm004499208
_cell_length_a     12.65989
_cell_length_b     12.65989
_cell_length_c     12.65989
_cell_angle_alpha  38.26082
_cell_angle_beta   38.26082
_cell_angle_gamma  38.26082
_cell_volume       698.75421
_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 0.65097 0.65097 0.65097 1.00000
  Cs2 Cs 0.34903 0.34903 0.34903 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.41342 0.41342 0.81027 1.00000
  Tl2 Tl 0.94015 0.94015 0.35843 1.00000
  Tl3 Tl 0.35843 0.94015 0.94015 1.00000
  Tl4 Tl 0.81027 0.41342 0.41342 1.00000
  Tl5 Tl 0.94015 0.35843 0.94015 1.00000
  Tl6 Tl 0.41342 0.81027 0.41342 1.00000
  Tl7 Tl 0.58658 0.58658 0.18973 1.00000
  Tl8 Tl 0.05985 0.05985 0.64157 1.00000
  Tl9 Tl 0.64157 0.05985 0.05985 1.00000
  Tl10 Tl 0.18973 0.58658 0.58658 1.00000
  Tl11 Tl 0.05985 0.64157 0.05985 1.00000
  Tl12 Tl 0.58658 0.18973 0.58658 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
Get direct link