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Pa(TlCl2)3

Alexandria ALEX

Alex-ID: agm003580976 · Space group: Fmmm (#69)

Basic Information

Formula
Pa(TlCl2)3
Alex-ID
agm003580976
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
376.69
ų
Cell a
7.2811
Å
Cell b
7.2811
Å
Cell c
8.5935
Å
α angle
107.84
°
β angle
107.84
°
γ angle
106.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(TlCl2)3
Pa
1.00 · 10.0%
Tl
3.00 · 30.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-1.6461
eV/atom
Corrected total energy
-40.5821
eV
Raw total energy
-40.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
4.1362
Total magnetisation
0.8702
μB

Additional Information

Prototype ID

AB3C6_365_spg69

Decomposition

Pa(TlCl3)2 Tl

Computed at

2022-03-28 21:07:04.948483

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: agm003580976).

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 agm003580976
data_agm003580976
_cell_length_a     7.28110
_cell_length_b     7.28110
_cell_length_c     8.59346
_cell_angle_alpha  107.83999
_cell_angle_beta   107.83999
_cell_angle_gamma  106.07189
_cell_volume       376.69348
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.65539 0.65539 0.73933 1.00000
  Cl2 Cl 0.91605 0.91605 0.26067 1.00000
  Cl3 Cl 0.08395 0.08395 0.73933 1.00000
  Cl4 Cl 0.34461 0.34461 0.26067 1.00000
  Cl5 Cl 0.77272 0.22728 0.00000 1.00000
  Cl6 Cl 0.22728 0.77272 0.00000 1.00000
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