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Ce3Pu3Tl5

Alexandria ALEX

Alex-ID: agm005684859 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3Pu3Tl5
Alex-ID
agm005684859
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
320.89
ų
Cell a
3.4117
Å
Cell b
10.4214
Å
Cell c
10.4214
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu3Tl5
Ce
3.00 · 27.3%
Pu
3.00 · 27.3%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3283
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-71.1294
eV
Raw total energy
-71.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.9566
Total magnetisation
-19.8836
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Ce6PuTl2 CeTl3 Pu

Computed at

2023-06-22 22:52:35.863638

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: agm005684859).

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 agm005684859
data_agm005684859
_cell_length_a     3.41168
_cell_length_b     10.42139
_cell_length_c     10.42139
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.88577
_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 0.00000 0.62756 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.62756 1.00000
  Ce3 Ce 0.00000 0.37244 0.37244 1.00000
  Pu1 Pu 0.50000 0.83289 1.00000 1.00000
  Pu2 Pu 0.50000 0.16711 0.16711 1.00000
  Pu3 Pu 0.50000 1.00000 0.83289 1.00000
  Tl1 Tl 0.50000 0.66667 0.33333 1.00000
  Tl2 Tl 0.50000 0.33333 0.66667 1.00000
  Tl3 Tl 0.50000 0.35380 0.00000 1.00000
  Tl4 Tl 0.50000 0.64620 0.64620 1.00000
  Tl5 Tl 0.50000 0.00000 0.35380 1.00000
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