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PuTl5O6

Alexandria ALEX

Alex-ID: agm014874979 · Space group: C2/m (#12)

Basic Information

Formula
PuTl5O6
Alex-ID
agm014874979
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.86
ų
Cell a
6.7995
Å
Cell b
6.7995
Å
Cell c
6.4500
Å
α angle
80.76
°
β angle
99.24
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl5O6
Pu
1.00 · 8.3%
Tl
5.00 · 41.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6809
eV/atom
Corrected total energy
-76.0828
eV
Raw total energy
-71.8690
eV

Electronic Structure

Indirect band gap
0.8914
eV
Direct band gap
0.9108
eV
DOS at Fermi level
-0.1229
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PuTl5O6

Computed at

2025-02-21 18:04:06

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: agm014874979).

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 agm014874979
data_agm014874979
_cell_length_a     6.79954
_cell_length_b     6.79954
_cell_length_c     6.45001
_cell_angle_alpha  80.76055
_cell_angle_beta   99.23945
_cell_angle_gamma  59.75287
_cell_volume       243.86112
_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
  Tl1 Tl 0.84253 0.84253 0.00000 1.00000
  Tl2 Tl 0.33292 0.33292 0.50000 1.00000
  Tl3 Tl 0.66708 0.66708 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.15747 0.15747 0.00000 1.00000
  O1 O 0.17397 0.82603 0.27781 1.00000
  O2 O 0.93322 0.30523 0.31965 1.00000
  O3 O 0.30523 0.93322 0.68035 1.00000
  O4 O 0.06678 0.69477 0.68035 1.00000
  O5 O 0.69477 0.06678 0.31965 1.00000
  O6 O 0.82603 0.17397 0.72219 1.00000
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