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TbPu4Si3

Alexandria ALEX

Alex-ID: agm012768786 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPu4Si3
Alex-ID
agm012768786
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
365.06
ų
Cell a
8.5702
Å
Cell b
8.5702
Å
Cell c
8.5702
Å
α angle
96.02
°
β angle
96.02
°
γ angle
142.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu4Si3
Tb
2.00 · 12.5%
Pu
8.00 · 50.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-162.1331
eV
Raw total energy
-162.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.0911
Total magnetisation
45.7196
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Pu3Si Pu5Si3 TbSi

Computed at

2024-06-27 13:10:54.003344

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: agm012768786).

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 agm012768786
data_agm012768786
_cell_length_a     8.57023
_cell_length_b     8.57023
_cell_length_c     8.57023
_cell_angle_alpha  96.02480
_cell_angle_beta   96.02480
_cell_angle_gamma  142.19319
_cell_volume       365.05611
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.41389 0.28157 0.69546 1.00000
  Pu2 Pu 0.58611 0.71843 0.30454 1.00000
  Pu3 Pu 0.71843 0.41389 0.13232 1.00000
  Pu4 Pu 0.08611 0.78157 0.86768 1.00000
  Pu5 Pu 0.28157 0.58611 0.86768 1.00000
  Pu6 Pu 0.91389 0.21843 0.13232 1.00000
  Pu7 Pu 0.78157 0.91389 0.69546 1.00000
  Pu8 Pu 0.21843 0.08611 0.30454 1.00000
  Si1 Si 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
  Si3 Si 0.34070 0.84070 0.18139 1.00000
  Si4 Si 0.65930 0.15930 0.81861 1.00000
  Si5 Si 0.15930 0.34070 0.50000 1.00000
  Si6 Si 0.84070 0.65930 0.50000 1.00000
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