Navigation

HEAS Data Platform · Materials Science Database

Ce6PuTl2

Alexandria ALEX

Alex-ID: agm017682738 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce6PuTl2
Alex-ID
agm017682738
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
252.13
ų
Cell a
7.0911
Å
Cell b
7.0911
Å
Cell c
7.0911
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuTl2
Ce
6.00 · 66.7%
Pu
1.00 · 11.1%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2992
eV/atom
Corrected total energy
-57.3603
eV
Raw total energy
-57.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Ce6PuTl2

Computed at

2024-09-13 11:01:14.202372

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: agm017682738).

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 agm017682738
data_agm017682738
_cell_length_a     7.09112
_cell_length_b     7.09112
_cell_length_c     7.09112
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       252.13240
_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
  Ce1 Ce 0.75562 0.24438 0.75562 1.00000
  Ce2 Ce 0.24438 0.75562 0.75562 1.00000
  Ce3 Ce 0.75562 0.24438 0.24438 1.00000
  Ce4 Ce 0.75562 0.75562 0.24438 1.00000
  Ce5 Ce 0.24438 0.24438 0.75562 1.00000
  Ce6 Ce 0.24438 0.75562 0.24438 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Tl2 Tl 0.25000 0.25000 0.25000 1.00000
Get direct link