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TbCe2(PuSe2)3

Alexandria ALEX

Alex-ID: agm027172003 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(PuSe2)3
Alex-ID
agm027172003
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.14
ų
Cell a
7.2116
Å
Cell b
7.2116
Å
Cell c
7.1881
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(PuSe2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.6739
eV/atom
Corrected total energy
-100.5267
eV
Raw total energy
-100.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
32.5644
Total magnetisation
19.3666
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce2PuSe3 CePu2Se3 Tb2Pu3Se5

Computed at

2024-11-29 09:09:18.609859

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: agm027172003).

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 agm027172003
data_agm027172003
_cell_length_a     7.21160
_cell_length_b     7.21160
_cell_length_c     7.18813
_cell_angle_alpha  80.36883
_cell_angle_beta   99.63117
_cell_angle_gamma  60.01374
_cell_volume       305.13872
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.33386 0.33386 0.50000 1.00000
  Ce2 Ce 0.66614 0.66614 0.50000 1.00000
  Pu1 Pu 0.16841 0.16841 0.00000 1.00000
  Pu2 Pu 0.83159 0.83159 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.41254 0.91614 0.75249 1.00000
  Se2 Se 0.24316 0.75684 0.24513 1.00000
  Se3 Se 0.58746 0.08386 0.24751 1.00000
  Se4 Se 0.08386 0.58746 0.75249 1.00000
  Se5 Se 0.75684 0.24316 0.75487 1.00000
  Se6 Se 0.91614 0.41254 0.24751 1.00000
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