Navigation

HEAS Data Platform · Materials Science Database

PaIBr4

Alexandria ALEX

Alex-ID: agm005773844 · Space group: P2_1/c (#14)

Basic Information

Formula
PaIBr4
Alex-ID
agm005773844
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
640.30
ų
Cell a
7.8595
Å
Cell b
9.8017
Å
Cell c
13.2394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIBr4
Pa
2.00 · 16.7%
I
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.2782
eV/atom
Corrected total energy
-50.8193
eV
Raw total energy
-50.8193
eV

Electronic Structure

Indirect band gap
1.8497
eV
Direct band gap
1.8497
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2766_spg14

Decomposition

PaI5 PaBr5

Computed at

2023-08-05 03:16:50.669322

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: agm005773844).

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 agm005773844
data_agm005773844
_cell_length_a     7.85949
_cell_length_b     9.80167
_cell_length_c     13.23942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.11214
_cell_volume       640.29971
_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 0.00004 0.00004 1.00000 1.00000
  Pa2 Pa 0.00001 0.50001 0.50000 1.00000
  I1 I 0.49994 0.49996 1.00000 1.00000
  I2 I 0.49999 0.99999 0.50000 1.00000
  Br1 Br 0.16358 0.49255 0.67388 1.00000
  Br2 Br 0.83642 0.00746 0.17388 1.00000
  Br3 Br 0.27937 0.48615 0.39882 1.00000
  Br4 Br 0.72064 0.01384 0.89883 1.00000
  Br5 Br 0.83642 0.50746 0.32612 1.00000
  Br6 Br 0.16358 0.99255 0.82612 1.00000
  Br7 Br 0.72064 0.51385 0.60118 1.00000
  Br8 Br 0.27937 0.98615 0.10118 1.00000
Get direct link