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Pa2I4Cl5

Alexandria ALEX

Alex-ID: agm005679244 · Space group: P2/m (#10)

Basic Information

Formula
Pa2I4Cl5
Alex-ID
agm005679244
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
470.68
ų
Cell a
4.8179
Å
Cell b
7.7130
Å
Cell c
12.8245
Å
α angle
99.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2I4Cl5
Pa
2.00 · 18.2%
I
4.00 · 36.4%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-1.6383
eV/atom
Corrected total energy
-49.4886
eV
Raw total energy
-49.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.7444
Total magnetisation
1.0555
μB

Additional Information

Prototype ID

A2B4C5_693_spg10

Decomposition

Pa2I8Cl PaI3Cl2 PaCl4

Computed at

2023-06-21 12:19:33.332938

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: agm005679244).

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 agm005679244
data_agm005679244
_cell_length_a     4.81786
_cell_length_b     7.71300
_cell_length_c     12.82448
_cell_angle_alpha  99.00929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.67997
_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 0.99922 0.71808 1.00000
  Pa2 Pa 0.00000 0.00078 0.28192 1.00000
  I1 I 0.50000 0.23788 0.66998 1.00000
  I2 I 0.50000 0.15229 0.16502 1.00000
  I3 I 0.50000 0.76212 0.33002 1.00000
  I4 I 0.50000 0.84771 0.83498 1.00000
  Cl1 Cl 0.00000 0.78463 0.11261 1.00000
  Cl2 Cl 0.00000 0.32271 0.36116 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.00000 0.67729 0.63884 1.00000
  Cl5 Cl 0.00000 0.21537 0.88739 1.00000
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