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Pu5TlIr3

Alexandria ALEX

Alex-ID: agm072373155 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu5TlIr3
Alex-ID
agm072373155
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
215.01
ų
Cell a
5.7440
Å
Cell b
5.7440
Å
Cell c
7.5248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5TlIr3
Pu
5.00 · 55.6%
Tl
1.00 · 11.1%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.2750
eV/atom
Corrected total energy
-103.0836
eV
Raw total energy
-103.0836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6715
Total magnetisation
26.3487
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pu5Ir3 Tl

Computed at

2024-09-24 12:16:16.828570

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: agm072373155).

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 agm072373155
data_agm072373155
_cell_length_a     5.74398
_cell_length_b     5.74398
_cell_length_c     7.52481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.00697
_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 0.50000 1.00000
  Pu2 Pu 0.66667 0.33333 0.80667 1.00000
  Pu3 Pu 0.33333 0.66667 0.19333 1.00000
  Pu4 Pu 0.33333 0.66667 0.80667 1.00000
  Pu5 Pu 0.66667 0.33333 0.19333 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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