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Pu5(TlGa)3

Alexandria ALEX

Alex-ID: agm005683922 · Space group: P-62m (#189)

Basic Information

Formula
Pu5(TlGa)3
Alex-ID
agm005683922
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
283.88
ų
Cell a
3.0880
Å
Cell b
10.3030
Å
Cell c
10.3030
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(TlGa)3
Pu
5.00 · 45.5%
Tl
3.00 · 27.3%
Ga
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3762
eV/atom
Formation energy
0.1830
eV/atom
Corrected total energy
-85.8331
eV
Raw total energy
-85.8331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
45.2237
Total magnetisation
6.0158
μB

Additional Information

Prototype ID

A3B3C5_62_spg189

Decomposition

PuTl PuTl3 PuGa

Computed at

2023-06-22 23:31:30.356453

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: agm005683922).

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 agm005683922
data_agm005683922
_cell_length_a     3.08805
_cell_length_b     10.30299
_cell_length_c     10.30299
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.88421
_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 0.66667 0.33333 1.00000
  Pu2 Pu 0.50000 0.33333 0.66667 1.00000
  Pu3 Pu 0.50000 0.33499 0.00000 1.00000
  Pu4 Pu 0.50000 0.66501 0.66501 1.00000
  Pu5 Pu 0.50000 0.00000 0.33499 1.00000
  Tl1 Tl 0.00000 0.61337 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.61337 1.00000
  Tl3 Tl 0.00000 0.38663 0.38663 1.00000
  Ga1 Ga 0.50000 0.85282 0.00000 1.00000
  Ga2 Ga 0.50000 0.14718 0.14718 1.00000
  Ga3 Ga 0.50000 0.00000 0.85282 1.00000
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