Navigation

HEAS Data Platform · Materials Science Database

PuTl2Cd2O6

Alexandria ALEX

Alex-ID: agm004580996 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuTl2Cd2O6
Alex-ID
agm004580996
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.88
ų
Cell a
5.8341
Å
Cell b
5.8341
Å
Cell c
6.9026
Å
α angle
99.47
°
β angle
99.47
°
γ angle
118.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2Cd2O6
Pu
1.00 · 9.1%
Tl
2.00 · 18.2%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-1.8204
eV/atom
Corrected total energy
-70.6851
eV
Raw total energy
-66.4714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.7289
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

PuTl2O4 CdO

Computed at

2022-06-24 11:04:48.869740

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: agm004580996).

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 agm004580996
data_agm004580996
_cell_length_a     5.83413
_cell_length_b     5.83413
_cell_length_c     6.90257
_cell_angle_alpha  99.47249
_cell_angle_beta   99.47249
_cell_angle_gamma  118.31587
_cell_volume       195.88467
_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 0.82680 0.17320 0.00000 1.00000
  Tl2 Tl 0.17320 0.82680 0.00000 1.00000
  Cd1 Cd 0.33748 0.66252 0.50000 1.00000
  Cd2 Cd 0.66252 0.33748 0.50000 1.00000
  O1 O 0.76712 0.76712 0.68269 1.00000
  O2 O 0.05592 0.35648 0.67736 1.00000
  O3 O 0.23288 0.23288 0.31731 1.00000
  O4 O 0.35648 0.05592 0.67736 1.00000
  O5 O 0.94408 0.64352 0.32264 1.00000
  O6 O 0.64352 0.94408 0.32264 1.00000
Get direct link