Navigation

HEAS Data Platform · Materials Science Database

Tb3Nd4PuSe8

Alexandria ALEX

Alex-ID: agm047468639 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Nd4PuSe8
Alex-ID
agm047468639
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.93
ų
Cell a
8.3616
Å
Cell b
8.3616
Å
Cell c
8.3616
Å
α angle
59.63
°
β angle
59.63
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd4PuSe8
Tb
3.00 · 18.8%
Nd
4.00 · 25.0%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.7815
eV/atom
Corrected total energy
-103.7471
eV
Raw total energy
-103.7471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3784
Total magnetisation
5.7775
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2Nd3PuSe6 Tb2Nd3Se5 Tb2PuSe3

Computed at

2024-12-04 11:55:47

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: agm047468639).

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 agm047468639
data_agm047468639
_cell_length_a     8.36161
_cell_length_b     8.36161
_cell_length_c     8.36161
_cell_angle_alpha  59.63196
_cell_angle_beta   59.63196
_cell_angle_gamma  59.63196
_cell_volume       409.92815
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74716 0.24488 0.74716 1.00000
  Se2 Se 0.74716 0.74716 0.24488 1.00000
  Se3 Se 0.75406 0.75406 0.75406 1.00000
  Se4 Se 0.24488 0.74716 0.74716 1.00000
  Se5 Se 0.75512 0.25284 0.25284 1.00000
  Se6 Se 0.24594 0.24594 0.24594 1.00000
  Se7 Se 0.25284 0.25284 0.75512 1.00000
  Se8 Se 0.25284 0.75512 0.25284 1.00000
Get direct link