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PaBrCl4

Alexandria ALEX

Alex-ID: agm005773874 · Space group: Pnnm (#58)

Basic Information

Formula
PaBrCl4
Alex-ID
agm005773874
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
535.53
ų
Cell a
12.3751
Å
Cell b
13.6840
Å
Cell c
7.5399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
24.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBrCl4
Pa
2.00 · 16.7%
Br
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.1153
eV/atom
Corrected total energy
-57.7575
eV
Raw total energy
-57.7575
eV

Electronic Structure

Indirect band gap
2.4933
eV
Direct band gap
2.4947
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2766_spg14

Decomposition

PaCl5 PaBr5

Computed at

2023-07-28 02:11:00.474815

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: agm005773874).

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 agm005773874
data_agm005773874
_cell_length_a     12.37514
_cell_length_b     13.68402
_cell_length_c     7.53995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  24.79838
_cell_volume       535.53466
_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
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.09601 0.99872 0.70717 1.00000
  Cl2 Cl 0.90399 0.50128 0.20717 1.00000
  Cl3 Cl 0.18180 0.49667 0.34445 1.00000
  Cl4 Cl 0.81820 0.00333 0.84445 1.00000
  Cl5 Cl 0.90399 0.00128 0.29283 1.00000
  Cl6 Cl 0.09601 0.49872 0.79283 1.00000
  Cl7 Cl 0.81820 0.50333 0.65555 1.00000
  Cl8 Cl 0.18180 0.99667 0.15555 1.00000
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