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Tb3(CePu)4

Alexandria ALEX

Alex-ID: agm009875498 · Space group: P-1 (#2)

Basic Information

Formula
Tb3(CePu)4
Alex-ID
agm009875498
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
308.75
ų
Cell a
3.5526
Å
Cell b
7.7563
Å
Cell c
11.3918
Å
α angle
92.62
°
β angle
99.83
°
γ angle
87.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(CePu)4
Tb
3.00 · 27.3%
Ce
4.00 · 36.4%
Pu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-93.1450
eV
Raw total energy
-93.1450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.5583
Total magnetisation
22.2856
μB

Additional Information

Prototype ID

A3B4C4_203_spg2

Decomposition

Ce6Pu Tb Pu

Computed at

2024-03-10 14:37:56.446913

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: agm009875498).

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 agm009875498
data_agm009875498
_cell_length_a     3.55257
_cell_length_b     7.75630
_cell_length_c     11.39185
_cell_angle_alpha  92.61717
_cell_angle_beta   99.83350
_cell_angle_gamma  87.44312
_cell_volume       308.74965
_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 0.09481 0.89156 0.25027 1.00000
  Tb2 Tb 0.90519 0.10844 0.74973 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.07197 0.32482 0.18345 1.00000
  Ce2 Ce 0.33053 0.80361 0.55164 1.00000
  Ce3 Ce 0.66947 0.19639 0.44836 1.00000
  Ce4 Ce 0.92803 0.67518 0.81655 1.00000
  Pu1 Pu 0.48050 0.56890 0.11299 1.00000
  Pu2 Pu 0.51950 0.43110 0.88701 1.00000
  Pu3 Pu 0.25129 0.38856 0.59348 1.00000
  Pu4 Pu 0.74871 0.61144 0.40652 1.00000
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