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Ba3Tl9Cd2

Alexandria ALEX

Alex-ID: agm005602015 · Space group: Immm (#71)

Basic Information

Formula
Ba3Tl9Cd2
Alex-ID
agm005602015
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
459.88
ų
Cell a
5.1702
Å
Cell b
9.9136
Å
Cell c
9.9136
Å
α angle
73.11
°
β angle
74.88
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl9Cd2
Ba
3.00 · 21.4%
Tl
9.00 · 64.3%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.2554
eV/atom
Corrected total energy
-32.4869
eV
Raw total energy
-32.4869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

BaTl3Cd BaTl3

Computed at

2023-06-13 23:19:46.742270

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: agm005602015).

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 agm005602015
data_agm005602015
_cell_length_a     5.17019
_cell_length_b     9.91357
_cell_length_c     9.91357
_cell_angle_alpha  73.11307
_cell_angle_beta   74.88466
_cell_angle_gamma  74.88466
_cell_volume       459.87800
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.69130 0.30870 0.30870 1.00000
  Ba3 Ba 0.30870 0.69130 0.69130 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.65423 0.97654 0.71499 1.00000
  Tl3 Tl 0.34577 0.02346 0.28501 1.00000
  Tl4 Tl 0.65423 0.71499 0.97654 1.00000
  Tl5 Tl 0.34577 0.28501 0.02346 1.00000
  Tl6 Tl 0.85544 0.86559 0.42353 1.00000
  Tl7 Tl 0.14456 0.13441 0.57647 1.00000
  Tl8 Tl 0.85544 0.42353 0.86559 1.00000
  Tl9 Tl 0.14456 0.57647 0.13441 1.00000
  Cd1 Cd 0.50000 0.31056 0.68944 1.00000
  Cd2 Cd 0.50000 0.68944 0.31056 1.00000
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