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PaI3Br4

Alexandria ALEX

Alex-ID: agm003555985 · Space group: Pmn2_1 (#31)

Basic Information

Formula
PaI3Br4
Alex-ID
agm003555985
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
926.33
ų
Cell a
5.8914
Å
Cell b
9.3423
Å
Cell c
16.8306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaI3Br4
Pa
2.00 · 12.5%
I
6.00 · 37.5%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.7982
eV/atom
Corrected total energy
-54.4522
eV
Raw total energy
-54.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
10.9471
Total magnetisation
1.3768
μB

Additional Information

Prototype ID

AB3C4_396_spg31

Decomposition

PaI6 PaBr5 I

Computed at

2022-03-22 09:22:18.885043

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: agm003555985).

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 agm003555985
data_agm003555985
_cell_length_a     5.89136
_cell_length_b     9.34226
_cell_length_c     16.83060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       926.33325
_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 0.10687 0.32584 0.00000 1.00000
  Pa2 Pa 0.60687 0.67416 0.50000 1.00000
  I1 I 0.38957 0.61537 0.00000 1.00000
  I2 I 0.87161 0.58519 0.10289 1.00000
  I3 I 0.37161 0.41481 0.39711 1.00000
  I4 I 0.88957 0.38463 0.50000 1.00000
  I5 I 0.37161 0.41481 0.60289 1.00000
  I6 I 0.87161 0.58519 0.89711 1.00000
  Br1 Br 0.14822 0.03944 0.00000 1.00000
  Br2 Br 0.65849 0.24869 0.00000 1.00000
  Br3 Br 0.23445 0.30400 0.15399 1.00000
  Br4 Br 0.73445 0.69600 0.34601 1.00000
  Br5 Br 0.15849 0.75131 0.50000 1.00000
  Br6 Br 0.64822 0.96056 0.50000 1.00000
  Br7 Br 0.73445 0.69600 0.65399 1.00000
  Br8 Br 0.23445 0.30400 0.84601 1.00000
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