Navigation

HEAS Data Platform · Materials Science Database

PuTl4

Alexandria ALEX

Alex-ID: agm005545331 · Space group: Imma (#74)

Basic Information

Formula
PuTl4
Alex-ID
agm005545331
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
284.52
ų
Cell a
5.1126
Å
Cell b
6.7204
Å
Cell c
9.2950
Å
α angle
111.19
°
β angle
105.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl4
Pu
2.00 · 20.0%
Tl
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-47.2113
eV
Raw total energy
-47.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
29.6402
Total magnetisation
11.9060
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

PuTl3 Tl

Computed at

2023-05-29 03:41:07.659140

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: agm005545331).

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 agm005545331
data_agm005545331
_cell_length_a     5.11262
_cell_length_b     6.72037
_cell_length_c     9.29503
_cell_angle_alpha  111.19254
_cell_angle_beta   105.96315
_cell_angle_gamma  90.00000
_cell_volume       284.51832
_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 0.90015 0.15015 0.80030 1.00000
  Pu2 Pu 0.09985 0.84985 0.19970 1.00000
  Tl1 Tl 0.10514 0.35514 0.21029 1.00000
  Tl2 Tl 0.89486 0.64486 0.78971 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.69693 0.19101 0.39386 1.00000
  Tl6 Tl 0.30307 0.80899 0.60614 1.00000
  Tl7 Tl 0.30307 0.29715 0.60614 1.00000
  Tl8 Tl 0.69693 0.70285 0.39386 1.00000
Get direct link