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PuTl2(SeBr)2

Alexandria ALEX

Alex-ID: agm004540950 · Space group: I4/mmm (#139)

Basic Information

Formula
PuTl2(SeBr)2
Alex-ID
agm004540950
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
252.95
ų
Cell a
5.5108
Å
Cell b
5.5108
Å
Cell c
9.1957
Å
α angle
107.44
°
β angle
107.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2(SeBr)2
Pu
1.00 · 14.3%
Tl
2.00 · 28.6%
Se
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.9554
eV/atom
Corrected total energy
-36.0795
eV
Raw total energy
-36.0795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6224
Total magnetisation
3.9992
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

PuSe2 TlBr

Computed at

2022-06-23 01:21:14.831203

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: agm004540950).

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 agm004540950
data_agm004540950
_cell_length_a     5.51084
_cell_length_b     5.51084
_cell_length_c     9.19566
_cell_angle_alpha  107.43619
_cell_angle_beta   107.43619
_cell_angle_gamma  90.00000
_cell_volume       252.95257
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37394 0.37394 0.74788 1.00000
  Tl2 Tl 0.62606 0.62606 0.25212 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.16966 0.16966 0.33933 1.00000
  Br2 Br 0.83034 0.83034 0.66067 1.00000
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