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Tb3Ho4PuSb8

Alexandria ALEX

Alex-ID: agm063236397 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Ho4PuSb8
Alex-ID
agm063236397
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
478.65
ų
Cell a
8.7807
Å
Cell b
8.7807
Å
Cell c
8.7807
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho4PuSb8
Tb
3.00 · 18.8%
Ho
4.00 · 25.0%
Pu
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.0554
eV/atom
Corrected total energy
-96.4085
eV
Raw total energy
-96.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
21.1089
Total magnetisation
-5.1362
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbHo3Sb4 Pu4Sb3 Tb3HoSb4 PuSb2

Computed at

2025-03-07 08:42:36

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: agm063236397).

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 agm063236397
data_agm063236397
_cell_length_a     8.78068
_cell_length_b     8.78068
_cell_length_c     8.78068
_cell_angle_alpha  59.99515
_cell_angle_beta   59.99515
_cell_angle_gamma  59.99515
_cell_volume       478.65372
_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
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.75109 0.25053 0.75109 1.00000
  Sb2 Sb 0.75109 0.75109 0.25053 1.00000
  Sb3 Sb 0.74925 0.74925 0.74925 1.00000
  Sb4 Sb 0.25053 0.75109 0.75109 1.00000
  Sb5 Sb 0.74947 0.24891 0.24891 1.00000
  Sb6 Sb 0.25075 0.25075 0.25075 1.00000
  Sb7 Sb 0.24891 0.24891 0.74947 1.00000
  Sb8 Sb 0.24891 0.74947 0.24891 1.00000
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