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CePu2(TlTe2)3

Alexandria ALEX

Alex-ID: agm004645982 · Space group: C2/m (#12)

Basic Information

Formula
CePu2(TlTe2)3
Alex-ID
agm004645982
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.12
ų
Cell a
7.8734
Å
Cell b
7.8734
Å
Cell c
8.5547
Å
α angle
98.83
°
β angle
98.83
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2(TlTe2)3
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.8532
eV/atom
Corrected total energy
-70.7855
eV
Raw total energy
-70.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
35.4460
Total magnetisation
-9.7529
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuTlTe2 Ce2Pu(TlTe2)3

Computed at

2022-06-30 10:08:12.228051

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: agm004645982).

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 agm004645982
data_agm004645982
_cell_length_a     7.87335
_cell_length_b     7.87335
_cell_length_c     8.55468
_cell_angle_alpha  98.82585
_cell_angle_beta   98.82585
_cell_angle_gamma  119.99491
_cell_volume       437.12321
_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 0.00000 0.00000 1.00000
  Pu1 Pu 0.33334 0.66666 0.00000 1.00000
  Pu2 Pu 0.66666 0.33334 0.00000 1.00000
  Tl1 Tl 0.16687 0.83313 0.50000 1.00000
  Tl2 Tl 0.83313 0.16687 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92820 0.59323 0.78473 1.00000
  Te2 Te 0.73668 0.73668 0.21527 1.00000
  Te3 Te 0.07180 0.40677 0.21527 1.00000
  Te4 Te 0.59323 0.92820 0.78473 1.00000
  Te5 Te 0.26332 0.26332 0.78473 1.00000
  Te6 Te 0.40677 0.07180 0.21527 1.00000
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