Navigation

HEAS Data Platform · Materials Science Database

PuTl2O4

Alexandria ALEX

Alex-ID: agm035978293 · Space group: C2/m (#12)

Basic Information

Formula
PuTl2O4
Alex-ID
agm035978293
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.40
ų
Cell a
4.3640
Å
Cell b
4.3640
Å
Cell c
7.6935
Å
α angle
74.33
°
β angle
105.67
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2O4
Pu
1.00 · 14.3%
Tl
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2022
eV/atom
Corrected total energy
-54.3127
eV
Raw total energy
-51.5036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0973
eV
DOS at Fermi level
2.9886
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

PuTl2O4

Computed at

2025-04-18 20:13:32

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: agm035978293).

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 agm035978293
data_agm035978293
_cell_length_a     4.36399
_cell_length_b     4.36399
_cell_length_c     7.69349
_cell_angle_alpha  74.33405
_cell_angle_beta   105.66595
_cell_angle_gamma  89.95139
_cell_volume       135.40412
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.35763 0.64237 0.20771 1.00000
  Tl2 Tl 0.64237 0.35763 0.79229 1.00000
  O1 O 0.12643 0.87357 0.76713 1.00000
  O2 O 0.87357 0.12643 0.23287 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
Get direct link