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Cs2TbTlBr6

Alexandria ALEX

Alex-ID: agm064166205 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs2TbTlBr6
Alex-ID
agm064166205
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
428.18
ų
Cell a
8.3072
Å
Cell b
8.3072
Å
Cell c
8.3072
Å
α angle
62.53
°
β angle
62.53
°
γ angle
62.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TbTlBr6
Cs
2.00 · 20.0%
Tb
1.00 · 10.0%
Tl
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.6860
eV/atom
Corrected total energy
-35.6090
eV
Raw total energy
-35.6090
eV

Electronic Structure

Indirect band gap
3.8399
eV
Direct band gap
3.8399
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Cs2TbTlBr6

Computed at

2024-11-09 12:49:56.487041

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: agm064166205).

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 agm064166205
data_agm064166205
_cell_length_a     8.30721
_cell_length_b     8.30721
_cell_length_c     8.30721
_cell_angle_alpha  62.52605
_cell_angle_beta   62.52605
_cell_angle_gamma  62.52605
_cell_volume       428.18399
_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 0.74229 0.74229 0.74229 1.00000
  Cs2 Cs 0.25771 0.25771 0.25771 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.34341 0.71652 0.19628 1.00000
  Br2 Br 0.19628 0.34341 0.71652 1.00000
  Br3 Br 0.71652 0.19628 0.34341 1.00000
  Br4 Br 0.80372 0.65659 0.28348 1.00000
  Br5 Br 0.28348 0.80372 0.65659 1.00000
  Br6 Br 0.65659 0.28348 0.80372 1.00000
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