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Ce6PuTl2N

Alexandria ALEX

Alex-ID: agm004933014 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce6PuTl2N
Alex-ID
agm004933014
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
245.57
ų
Cell a
7.0286
Å
Cell b
7.0285
Å
Cell c
7.0310
Å
α angle
59.99
°
β angle
59.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuTl2N
Ce
6.00 · 60.0%
Pu
1.00 · 10.0%
Tl
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6739
eV/atom
Corrected total energy
-69.3591
eV
Raw total energy
-69.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0784
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ce6PuTl2N

Computed at

2023-01-14 18:46:05.503841

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: agm004933014).

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 agm004933014
data_agm004933014
_cell_length_a     7.02859
_cell_length_b     7.02849
_cell_length_c     7.03103
_cell_angle_alpha  59.99475
_cell_angle_beta   59.99430
_cell_angle_gamma  89.99696
_cell_volume       245.56944
_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 0.25234 0.25234 0.49531 1.00000
  Ce2 Ce 0.74770 0.74764 0.00009 1.00000
  Ce3 Ce 0.25232 0.74776 0.00001 1.00000
  Ce4 Ce 0.74768 0.25224 1.00000 1.00000
  Ce5 Ce 0.25230 0.25235 0.99992 1.00000
  Ce6 Ce 0.74766 0.74766 0.50470 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.75008 0.25002 0.49990 1.00000
  Tl2 Tl 0.24993 0.74998 0.50010 1.00000
  N1 N 1.00000 1.00000 0.00000 1.00000
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