Navigation

HEAS Data Platform · Materials Science Database

Tb5PuSe6

Alexandria ALEX

Alex-ID: agm006123717 · Space group: C2/m (#12)

Basic Information

Formula
Tb5PuSe6
Alex-ID
agm006123717
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.91
ų
Cell a
7.1269
Å
Cell b
7.0887
Å
Cell c
7.0961
Å
α angle
60.03
°
β angle
80.44
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PuSe6
Tb
5.00 · 41.7%
Se
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.7460
eV/atom
Corrected total energy
-79.3892
eV
Raw total energy
-79.3892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.0308
Total magnetisation
6.0203
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tb5PuSe6

Computed at

2023-09-07 15:08:09.707243

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: agm006123717).

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 agm006123717
data_agm006123717
_cell_length_a     7.12688
_cell_length_b     7.08871
_cell_length_c     7.09614
_cell_angle_alpha  60.03466
_cell_angle_beta   80.43990
_cell_angle_gamma  70.57863
_cell_volume       292.90599
_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 0.16739 0.66523 1.00000
  Tb2 Tb 1.00000 0.33233 0.33533 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.66767 0.66467 1.00000
  Tb5 Tb 0.50000 0.83261 0.33477 1.00000
  Se1 Se 0.74850 0.08418 0.33455 1.00000
  Se2 Se 0.25150 0.58127 0.33455 1.00000
  Se3 Se 0.25075 0.25162 1.00000 1.00000
  Se4 Se 0.74925 0.74838 0.00000 1.00000
  Se5 Se 0.74850 0.41873 0.66545 1.00000
  Se6 Se 0.25150 0.91582 0.66545 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Get direct link