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Cs2PuTlBr5

Alexandria ALEX

Alex-ID: agm005173192 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs2PuTlBr5
Alex-ID
agm005173192
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
413.27
ų
Cell a
5.7542
Å
Cell b
5.7542
Å
Cell c
12.4815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuTlBr5
Cs
2.00 · 22.2%
Pu
1.00 · 11.1%
Tl
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-1.4171
eV/atom
Corrected total energy
-39.5297
eV
Raw total energy
-39.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2924
Total magnetisation
5.9489
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Cs3PuBr6 CsPu2Br6 Tl TlBr

Computed at

2023-01-21 05:04:05.276253

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: agm005173192).

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 agm005173192
data_agm005173192
_cell_length_a     5.75419
_cell_length_b     5.75419
_cell_length_c     12.48151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.27072
_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 0.50000 0.50000 0.28012 1.00000
  Cs2 Cs 0.50000 0.50000 0.71988 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.73886 1.00000
  Br4 Br 0.00000 0.00000 0.26114 1.00000
  Br5 Br 0.50000 0.50000 0.00000 1.00000
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