Navigation

HEAS Data Platform · Materials Science Database

PuTlI5

Alexandria ALEX

Alex-ID: agm005789751 · Space group: C2/c (#15)

Basic Information

Formula
PuTlI5
Alex-ID
agm005789751
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
687.79
ų
Cell a
8.2166
Å
Cell b
8.2166
Å
Cell c
12.0193
Å
α angle
95.02
°
β angle
110.54
°
γ angle
111.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTlI5
Pu
2.00 · 14.3%
Tl
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.7637
eV/atom
Corrected total energy
-59.5889
eV
Raw total energy
-59.5889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
21.3456
Total magnetisation
7.9991
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

Pu(TlI3)2 PuI3 I

Computed at

2023-07-14 07:46:38.151644

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: agm005789751).

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 agm005789751
data_agm005789751
_cell_length_a     8.21663
_cell_length_b     8.21663
_cell_length_c     12.01926
_cell_angle_alpha  95.01550
_cell_angle_beta   110.53534
_cell_angle_gamma  111.03804
_cell_volume       687.78575
_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 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.72356 0.47356 0.25000 1.00000
  Tl2 Tl 0.27644 0.52644 0.75000 1.00000
  I1 I 0.79054 0.10629 0.12642 1.00000
  I2 I 0.11541 0.79338 0.49784 1.00000
  I3 I 0.52013 0.33588 0.62642 1.00000
  I4 I 0.33364 0.08364 0.25000 1.00000
  I5 I 0.79554 0.61757 0.00216 1.00000
  I6 I 0.20446 0.38243 0.99784 1.00000
  I7 I 0.66636 0.91636 0.75000 1.00000
  I8 I 0.47987 0.66412 0.37358 1.00000
  I9 I 0.88459 0.20662 0.50216 1.00000
  I10 I 0.20946 0.89371 0.87358 1.00000
Get direct link