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Pa(BrCl3)2

Alexandria ALEX

Alex-ID: agm005690575 · Space group: C2/m (#12)

Basic Information

Formula
Pa(BrCl3)2
Alex-ID
agm005690575
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.69
ų
Cell a
8.5524
Å
Cell b
7.3948
Å
Cell c
7.5719
Å
α angle
60.77
°
β angle
104.28
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(BrCl3)2
Pa
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-1.4494
eV/atom
Corrected total energy
-33.4119
eV
Raw total energy
-33.4119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1092
eV
DOS at Fermi level
3.7902
Total magnetisation
0.3107
μB

Additional Information

Prototype ID

AB2C6_313_spg12

Decomposition

BrCl PaCl5 Br

Computed at

2023-07-06 19:13:37.629597

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: agm005690575).

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 agm005690575
data_agm005690575
_cell_length_a     8.55240
_cell_length_b     7.39481
_cell_length_c     7.57190
_cell_angle_alpha  60.77041
_cell_angle_beta   104.27753
_cell_angle_gamma  120.33324
_cell_volume       360.68891
_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
  Br1 Br 0.50000 0.85683 0.28635 1.00000
  Br2 Br 0.50000 0.14317 0.71365 1.00000
  Cl1 Cl 0.19761 0.14066 0.70206 1.00000
  Cl2 Cl 0.80239 0.85934 0.29794 1.00000
  Cl3 Cl 0.18180 0.39132 0.00000 1.00000
  Cl4 Cl 0.19762 0.84272 0.29794 1.00000
  Cl5 Cl 0.80238 0.15728 0.70206 1.00000
  Cl6 Cl 0.81820 0.60868 1.00000 1.00000
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