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Tb5Ho8Pu

Alexandria ALEX

Alex-ID: agm006114329 · Space group: I-4 (#82)

Basic Information

Formula
Tb5Ho8Pu
Alex-ID
agm006114329
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
447.19
ų
Cell a
8.3569
Å
Cell b
8.3569
Å
Cell c
8.3569
Å
α angle
107.27
°
β angle
113.96
°
γ angle
107.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho8Pu
Tb
5.00 · 35.7%
Ho
8.00 · 57.1%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
0.2940
eV/atom
Corrected total energy
-70.0057
eV
Raw total energy
-70.0057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
23.4748
Total magnetisation
-5.4471
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Tb2Ho7 Tb2Ho Pu

Computed at

2023-08-11 08:44:41.812064

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: agm006114329).

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 agm006114329
data_agm006114329
_cell_length_a     8.35693
_cell_length_b     8.35693
_cell_length_c     8.35693
_cell_angle_alpha  107.27320
_cell_angle_beta   113.96279
_cell_angle_gamma  107.27322
_cell_volume       447.19362
_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 0.94957 0.23902 0.03605 1.00000
  Tb2 Tb 0.96395 0.91352 0.20298 1.00000
  Tb3 Tb 0.79702 0.76098 0.71054 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.28946 0.08648 0.05043 1.00000
  Ho1 Ho 0.05936 0.60406 0.96652 1.00000
  Ho2 Ho 0.03348 0.09284 0.63755 1.00000
  Ho3 Ho 0.77908 0.30612 0.40854 1.00000
  Ho4 Ho 0.59146 0.37054 0.89758 1.00000
  Ho5 Ho 0.52704 0.62946 0.22092 1.00000
  Ho6 Ho 0.54471 0.90716 0.94064 1.00000
  Ho7 Ho 0.36245 0.39594 0.45529 1.00000
  Ho8 Ho 0.10242 0.69388 0.47296 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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