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K2PuTlBr6

Alexandria ALEX

Alex-ID: agm017663096 · Space group: R3 (#146)

Basic Information

Formula
K2PuTlBr6
Alex-ID
agm017663096
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
408.65
ų
Cell a
8.5603
Å
Cell b
8.5603
Å
Cell c
8.5603
Å
α angle
56.59
°
β angle
56.59
°
γ angle
56.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuTlBr6
K
2.00 · 20.0%
Pu
1.00 · 10.0%
Tl
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.4916
eV/atom
Corrected total energy
-43.8554
eV
Raw total energy
-43.8554
eV

Electronic Structure

Indirect band gap
0.0525
eV
Direct band gap
0.0921
eV
DOS at Fermi level
10.4619
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PuTl2Br5 K3PuBr6 TlBr

Computed at

2025-02-05 11:01:56

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: agm017663096).

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 agm017663096
data_agm017663096
_cell_length_a     8.56032
_cell_length_b     8.56032
_cell_length_c     8.56032
_cell_angle_alpha  56.59315
_cell_angle_beta   56.59315
_cell_angle_gamma  56.59315
_cell_volume       408.65013
_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
  K1 K 0.52835 0.52835 0.52835 1.00000
  K2 K 0.01768 0.01768 0.01768 1.00000
  Pu1 Pu 0.32381 0.32381 0.32381 1.00000
  Tl1 Tl 0.81461 0.81461 0.81461 1.00000
  Br1 Br 0.97633 0.56668 0.20808 1.00000
  Br2 Br 0.56668 0.20808 0.97633 1.00000
  Br3 Br 0.20808 0.97633 0.56668 1.00000
  Br4 Br 0.12249 0.42495 0.67824 1.00000
  Br5 Br 0.42495 0.67824 0.12249 1.00000
  Br6 Br 0.67824 0.12249 0.42495 1.00000
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