Navigation

HEAS Data Platform · Materials Science Database

Pu(TlSe)3

Alexandria ALEX

Alex-ID: agm005948754 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu(TlSe)3
Alex-ID
agm005948754
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
476.37
ų
Cell a
4.2767
Å
Cell b
9.0006
Å
Cell c
12.3756
Å
α angle
90.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(TlSe)3
Pu
2.00 · 14.3%
Tl
6.00 · 42.9%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.7961
eV/atom
Corrected total energy
-74.9501
eV
Raw total energy
-74.9501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4927
Total magnetisation
10.0020
μB

Additional Information

Prototype ID

AB3C3_605_spg11

Decomposition

PuTlSe2 Tl2Se

Computed at

2023-08-06 16:55:50.399244

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: agm005948754).

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 agm005948754
data_agm005948754
_cell_length_a     4.27668
_cell_length_b     9.00060
_cell_length_c     12.37558
_cell_angle_alpha  90.11976
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.36864
_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 0.25000 0.87686 0.37938 1.00000
  Pu2 Pu 0.75000 0.12314 0.62062 1.00000
  Tl1 Tl 0.25000 0.37323 0.36844 1.00000
  Tl2 Tl 0.75000 0.62677 0.63156 1.00000
  Tl3 Tl 0.25000 0.86837 0.86980 1.00000
  Tl4 Tl 0.75000 0.13163 0.13020 1.00000
  Tl5 Tl 0.25000 0.35165 0.86362 1.00000
  Tl6 Tl 0.75000 0.64835 0.13638 1.00000
  Se1 Se 0.25000 0.34256 0.61702 1.00000
  Se2 Se 0.75000 0.65744 0.38298 1.00000
  Se3 Se 0.25000 0.90568 0.61186 1.00000
  Se4 Se 0.75000 0.09432 0.38814 1.00000
  Se5 Se 0.25000 0.88944 0.14470 1.00000
  Se6 Se 0.75000 0.11056 0.85530 1.00000
Get direct link