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Ce2PuTl2

Alexandria ALEX

Alex-ID: agm003404751 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2PuTl2
Alex-ID
agm003404751
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
281.71
ų
Cell a
3.9307
Å
Cell b
6.3169
Å
Cell c
11.5147
Å
α angle
90.00
°
β angle
99.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuTl2
Ce
4.00 · 40.0%
Pu
2.00 · 20.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.0738
eV/atom
Corrected total energy
-62.6023
eV
Raw total energy
-62.6023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.5646
Total magnetisation
11.4699
μB

Additional Information

Prototype ID

AB2C2_322_spg36

Decomposition

Ce6PuTl2 CeTl3 Pu

Computed at

2022-02-10 04:36:05.808013

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: agm003404751).

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 agm003404751
data_agm003404751
_cell_length_a     3.93067
_cell_length_b     6.31691
_cell_length_c     11.51467
_cell_angle_alpha  90.00000
_cell_angle_beta   99.82741
_cell_angle_gamma  90.00000
_cell_volume       281.71001
_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 0.39557 0.43450 0.79113 1.00000
  Ce2 Ce 0.84480 0.95871 0.68959 1.00000
  Ce3 Ce 0.15520 0.45871 0.31041 1.00000
  Ce4 Ce 0.60443 0.93450 0.20887 1.00000
  Pu1 Pu 0.41776 0.03982 0.83552 1.00000
  Pu2 Pu 0.58224 0.53982 0.16448 1.00000
  Tl1 Tl 0.98575 0.73746 0.97150 1.00000
  Tl2 Tl 0.77541 0.46387 0.55081 1.00000
  Tl3 Tl 0.22459 0.96387 0.44919 1.00000
  Tl4 Tl 0.01425 0.23746 0.02850 1.00000
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