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TbNd3Pu3Se8

Alexandria ALEX

Alex-ID: agm060103736 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbNd3Pu3Se8
Alex-ID
agm060103736
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
412.12
ų
Cell a
8.3676
Å
Cell b
8.3676
Å
Cell c
8.3676
Å
α angle
59.77
°
β angle
59.77
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Pu3Se8
Tb
1.00 · 6.7%
Nd
3.00 · 20.0%
Pu
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.7397
eV/atom
Corrected total energy
-115.9659
eV
Raw total energy
-115.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8428
Total magnetisation
17.1887
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

NdPu2Se3 Tb3Se4 Nd5Se6 Nd2Se3

Computed at

2025-03-24 08:46:58

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: agm060103736).

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 agm060103736
data_agm060103736
_cell_length_a     8.36759
_cell_length_b     8.36759
_cell_length_c     8.36759
_cell_angle_alpha  59.77105
_cell_angle_beta   59.77105
_cell_angle_gamma  59.77105
_cell_volume       412.11871
_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 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.25282 0.25282 0.25282 1.00000
  Se2 Se 0.74718 0.74718 0.74718 1.00000
  Se3 Se 0.75247 0.75247 0.25143 1.00000
  Se4 Se 0.24753 0.24753 0.74857 1.00000
  Se5 Se 0.25143 0.75247 0.75247 1.00000
  Se6 Se 0.74857 0.24753 0.24753 1.00000
  Se7 Se 0.75247 0.25143 0.75247 1.00000
  Se8 Se 0.24753 0.74857 0.24753 1.00000
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