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Pu3ThSe4

Alexandria ALEX

Alex-ID: agm048650221 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu3ThSe4
Alex-ID
agm048650221
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.85
ų
Cell a
7.2151
Å
Cell b
7.2151
Å
Cell c
7.2151
Å
α angle
131.91
°
β angle
131.91
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3ThSe4
Pu
3.00 · 37.5%
Th
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.5160
eV/atom
Corrected total energy
-76.5088
eV
Raw total energy
-76.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4658
Total magnetisation
-5.6773
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Pu3ThSe4

Computed at

2025-01-07 00:17:33

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: agm048650221).

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 agm048650221
data_agm048650221
_cell_length_a     7.21514
_cell_length_b     7.21514
_cell_length_c     7.21514
_cell_angle_alpha  131.91219
_cell_angle_beta   131.91219
_cell_angle_gamma  70.36775
_cell_volume       203.84509
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  Pu3 Pu 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74806 0.74806 0.00000 1.00000
  Se2 Se 0.25194 0.25194 0.00000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
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