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Pu4TlPb3

Alexandria ALEX

Alex-ID: agm005998092 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu4TlPb3
Alex-ID
agm005998092
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.51
ų
Cell a
4.0625
Å
Cell b
4.0625
Å
Cell c
13.7243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4TlPb3
Pb
3.00 · 37.5%
Tl
1.00 · 12.5%
Pu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.0300
eV/atom
Corrected total energy
-71.0593
eV
Raw total energy
-71.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.9248
Total magnetisation
-0.2570
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PuTl PuPb

Computed at

2023-10-07 16:01:36.211584

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: agm005998092).

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 agm005998092
data_agm005998092
_cell_length_a     4.06253
_cell_length_b     4.06253
_cell_length_c     13.72426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.50747
_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
  Pb1 Pb 0.50000 0.50000 0.25076 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.74924 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.87336 1.00000
  Pu2 Pu 0.00000 0.00000 0.12664 1.00000
  Pu3 Pu 0.00000 0.00000 0.37680 1.00000
  Pu4 Pu 0.00000 0.00000 0.62320 1.00000
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