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TbPu(ThSb2)2

Alexandria ALEX

Alex-ID: agm004844094 · Space group: P2/m (#10)

Basic Information

Formula
TbPu(ThSb2)2
Alex-ID
agm004844094
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
252.08
ų
Cell a
4.4797
Å
Cell b
7.7495
Å
Cell c
7.7088
Å
α angle
109.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu(ThSb2)2
Tb
1.00 · 12.5%
Pu
1.00 · 12.5%
Th
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.9228
eV/atom
Corrected total energy
-57.6809
eV
Raw total energy
-57.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
15.1395
Total magnetisation
5.7692
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PuTh2Sb3 Tb3ThSb4 Th3Sb4 Pu4Sb3

Computed at

2023-01-28 22:02:18.856224

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: agm004844094).

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 agm004844094
data_agm004844094
_cell_length_a     4.47972
_cell_length_b     7.74946
_cell_length_c     7.70877
_cell_angle_alpha  109.61816
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.07838
_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 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.24889 0.24403 1.00000
  Sb2 Sb 0.50000 0.75111 0.75597 1.00000
  Sb3 Sb 0.00000 0.25321 0.75638 1.00000
  Sb4 Sb 0.00000 0.74679 0.24362 1.00000
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