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Tb3Nd(PuSe2)4

Alexandria ALEX

Alex-ID: agm049979142 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Nd(PuSe2)4
Alex-ID
agm049979142
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.70
ų
Cell a
8.3064
Å
Cell b
8.3064
Å
Cell c
8.3064
Å
α angle
59.51
°
β angle
59.51
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd(PuSe2)4
Tb
3.00 · 18.8%
Nd
1.00 · 6.3%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.6784
eV/atom
Corrected total energy
-130.7759
eV
Raw total energy
-130.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8663
Total magnetisation
23.5939
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd2PuSe3 Tb2PuSe3 Tb2Pu3Se5

Computed at

2024-12-23 15:11:04

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: agm049979142).

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 agm049979142
data_agm049979142
_cell_length_a     8.30643
_cell_length_b     8.30643
_cell_length_c     8.30643
_cell_angle_alpha  59.50578
_cell_angle_beta   59.50578
_cell_angle_gamma  59.50578
_cell_volume       400.70018
_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 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75258 0.24491 0.75258 1.00000
  Se2 Se 0.75258 0.75258 0.24491 1.00000
  Se3 Se 0.75135 0.75135 0.75135 1.00000
  Se4 Se 0.24491 0.75258 0.75258 1.00000
  Se5 Se 0.75509 0.24742 0.24742 1.00000
  Se6 Se 0.24865 0.24865 0.24865 1.00000
  Se7 Se 0.24742 0.24742 0.75509 1.00000
  Se8 Se 0.24742 0.75509 0.24742 1.00000
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