Navigation

HEAS Data Platform · Materials Science Database

Pu2TlSe4

Alexandria ALEX

Alex-ID: agm042013382 · Space group: R-3m (#166)

Basic Information

Formula
Pu2TlSe4
Alex-ID
agm042013382
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.60
ų
Cell a
14.4087
Å
Cell b
14.4087
Å
Cell c
14.4087
Å
α angle
16.79
°
β angle
16.79
°
γ angle
16.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TlSe4
Pu
2.00 · 28.6%
Tl
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-1.1558
eV/atom
Corrected total energy
-53.0833
eV
Raw total energy
-53.0833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
22.6453
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

PuSe2 PuTlSe2

Computed at

2025-06-27 17:58:43

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: agm042013382).

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 agm042013382
data_agm042013382
_cell_length_a     14.40868
_cell_length_b     14.40868
_cell_length_c     14.40868
_cell_angle_alpha  16.78545
_cell_angle_beta   16.78545
_cell_angle_gamma  16.78545
_cell_volume       217.59951
_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 0.57543 0.57543 0.57543 1.00000
  Pu2 Pu 0.42457 0.42457 0.42457 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.87525 0.87525 0.87525 1.00000
  Se2 Se 0.72040 0.72040 0.72040 1.00000
  Se3 Se 0.27960 0.27960 0.27960 1.00000
  Se4 Se 0.12475 0.12475 0.12475 1.00000
Get direct link