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Pu3Th3Tl5

Alexandria ALEX

Alex-ID: agm005684869 · Space group: P-62m (#189)

Basic Information

Formula
Pu3Th3Tl5
Alex-ID
agm005684869
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
335.86
ų
Cell a
3.4009
Å
Cell b
10.6786
Å
Cell c
10.6786
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Th3Tl5
Pu
3.00 · 27.3%
Th
3.00 · 27.3%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
0.3090
eV/atom
Corrected total energy
-73.6956
eV
Raw total energy
-73.6956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1915
Total magnetisation
17.7654
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

ThTl ThTl3 Pu

Computed at

2023-06-23 01:37:34.074490

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: agm005684869).

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 agm005684869
data_agm005684869
_cell_length_a     3.40093
_cell_length_b     10.67864
_cell_length_c     10.67864
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.86147
_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 0.50000 0.83862 1.00000 1.00000
  Pu2 Pu 0.50000 0.16138 0.16138 1.00000
  Pu3 Pu 0.50000 0.00000 0.83862 1.00000
  Th1 Th 0.00000 0.60841 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.60841 1.00000
  Th3 Th 0.00000 0.39159 0.39159 1.00000
  Tl1 Tl 0.50000 0.66667 0.33333 1.00000
  Tl2 Tl 0.50000 0.33333 0.66667 1.00000
  Tl3 Tl 0.50000 0.34162 0.00000 1.00000
  Tl4 Tl 0.50000 0.65838 0.65838 1.00000
  Tl5 Tl 0.50000 0.00000 0.34162 1.00000
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