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TbPuTl2O6

Alexandria ALEX

Alex-ID: agm004935583 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
TbPuTl2O6
Alex-ID
agm004935583
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
163.26
ų
Cell a
6.1346
Å
Cell b
6.1349
Å
Cell c
6.1346
Å
α angle
60.00
°
β angle
60.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuTl2O6
Tb
1.00 · 10.0%
Pu
1.00 · 10.0%
Tl
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-2.5780
eV/atom
Corrected total energy
-79.2259
eV
Raw total energy
-75.0122
eV

Electronic Structure

Indirect band gap
0.6648
eV
Direct band gap
0.6937
eV
DOS at Fermi level
-0.1977
Total magnetisation
1.0080
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Tb6PuO12 TbPuO4 PuTl2O4 Tl2O3

Computed at

2022-07-31 09:38:59.215061

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: agm004935583).

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 agm004935583
data_agm004935583
_cell_length_a     6.13456
_cell_length_b     6.13493
_cell_length_c     6.13458
_cell_angle_alpha  60.00148
_cell_angle_beta   60.00612
_cell_angle_gamma  59.99797
_cell_volume       163.26019
_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
  Tb1 Tb 0.81616 0.81616 0.55152 1.00000
  Pu1 Pu 0.31616 0.31616 0.05151 1.00000
  Tl1 Tl 0.56614 0.56615 0.30158 1.00000
  Tl2 Tl 0.06615 0.06614 0.80156 1.00000
  O1 O 0.55042 0.08240 0.28584 1.00000
  O2 O 0.08229 0.08144 0.28576 1.00000
  O3 O 0.08145 0.55050 0.28576 1.00000
  O4 O 0.55018 0.55073 0.81725 1.00000
  O5 O 0.55071 0.08183 0.81726 1.00000
  O6 O 0.08194 0.55009 0.81716 1.00000
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