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PuTlCl3

Alexandria ALEX

Alex-ID: agm003718554 · Space group: P2_1/m (#11)

Basic Information

Formula
PuTlCl3
Alex-ID
agm003718554
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
324.72
ų
Cell a
4.1764
Å
Cell b
8.7907
Å
Cell c
8.9546
Å
α angle
98.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTlCl3
Pu
2.00 · 20.0%
Tl
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-1.8108
eV/atom
Corrected total energy
-59.0275
eV
Raw total energy
-59.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
22.5437
Total magnetisation
12.0036
μB

Additional Information

Prototype ID

ABC3_936_spg11

Decomposition

Pu2TlCl6 Tl

Computed at

2022-04-15 16:54:38.648673

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: agm003718554).

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 agm003718554
data_agm003718554
_cell_length_a     4.17636
_cell_length_b     8.79066
_cell_length_c     8.95463
_cell_angle_alpha  98.98473
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99993
_cell_volume       324.71734
_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 0.25001 0.84424 0.35624 1.00000
  Pu2 Pu 0.74999 0.15576 0.64376 1.00000
  Tl1 Tl 0.25000 0.37583 0.20052 1.00000
  Tl2 Tl 0.75000 0.62417 0.79948 1.00000
  Cl1 Cl 0.75001 0.64495 0.40826 1.00000
  Cl2 Cl 0.24999 0.35505 0.59174 1.00000
  Cl3 Cl 0.74999 0.30061 0.94106 1.00000
  Cl4 Cl 0.25000 0.94275 0.67795 1.00000
  Cl5 Cl 0.25001 0.69939 0.05894 1.00000
  Cl6 Cl 0.75000 0.05725 0.32205 1.00000
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