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La2TbPuSe4

Alexandria ALEX

Alex-ID: agm044117643 · Space group: Imma (#74)

Basic Information

Formula
La2TbPuSe4
Alex-ID
agm044117643
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
424.40
ų
Cell a
8.4347
Å
Cell b
8.4347
Å
Cell c
8.4347
Å
α angle
120.05
°
β angle
119.92
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbPuSe4
La
4.00 · 25.0%
Tb
2.00 · 12.5%
Pu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.8309
eV/atom
Corrected total energy
-114.8579
eV
Raw total energy
-114.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
22.1244
Total magnetisation
11.7278
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

La4TbSe5 Tb2Pu3Se5 LaSe

Computed at

2025-01-16 03:58:18

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: agm044117643).

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 agm044117643
data_agm044117643
_cell_length_a     8.43468
_cell_length_b     8.43468
_cell_length_c     8.43468
_cell_angle_alpha  120.05300
_cell_angle_beta   119.92100
_cell_angle_gamma  90.02255
_cell_volume       424.40034
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24716 0.75563 0.49153 1.00000
  Se2 Se 0.76410 0.75563 0.00847 1.00000
  Se3 Se 0.23590 0.24437 0.99153 1.00000
  Se4 Se 0.75284 0.24437 0.50847 1.00000
  Se5 Se 0.24597 0.23486 0.48889 1.00000
  Se6 Se 0.24597 0.75708 0.01111 1.00000
  Se7 Se 0.75403 0.24292 0.98889 1.00000
  Se8 Se 0.75403 0.76514 0.51111 1.00000
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