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PaBr4Cl

Alexandria ALEX

Alex-ID: agm003740887 · Space group: Immm (#71)

Basic Information

Formula
PaBr4Cl
Alex-ID
agm003740887
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
609.82
ų
Cell a
8.5314
Å
Cell b
8.5314
Å
Cell c
15.0634
Å
α angle
130.86
°
β angle
130.86
°
γ angle
55.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBr4Cl
Pa
2.00 · 16.7%
Br
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.5771
eV/atom
Corrected total energy
-53.8130
eV
Raw total energy
-53.8130
eV

Electronic Structure

Indirect band gap
1.7386
eV
Direct band gap
1.7621
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1463_spg71

Decomposition

PaCl5 PaBr5

Computed at

2022-04-18 11:40:29.354629

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: agm003740887).

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 agm003740887
data_agm003740887
_cell_length_a     8.53141
_cell_length_b     8.53141
_cell_length_c     15.06341
_cell_angle_alpha  130.85833
_cell_angle_beta   130.85833
_cell_angle_gamma  55.83289
_cell_volume       609.81596
_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 0.25009 0.74991 0.25000 1.00000
  Pa2 Pa 0.74991 0.25009 0.75000 1.00000
  Br1 Br 0.05269 0.08110 0.68290 1.00000
  Br2 Br 0.41887 0.44706 0.31699 1.00000
  Br3 Br 0.58113 0.55294 0.68301 1.00000
  Br4 Br 0.08110 0.05269 0.18290 1.00000
  Br5 Br 0.91890 0.94731 0.81710 1.00000
  Br6 Br 0.55294 0.58113 0.18301 1.00000
  Br7 Br 0.44706 0.41887 0.81699 1.00000
  Br8 Br 0.94731 0.91890 0.31710 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
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