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Pa2I3Cl

Alexandria ALEX

Alex-ID: agm005692437 · Space group: C2/m (#12)

Basic Information

Formula
Pa2I3Cl
Alex-ID
agm005692437
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.87
ų
Cell a
3.7052
Å
Cell b
10.4973
Å
Cell c
11.7422
Å
α angle
107.47
°
β angle
80.92
°
γ angle
79.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2I3Cl
Pa
4.00 · 33.3%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-1.0418
eV/atom
Corrected total energy
-62.3046
eV
Raw total energy
-62.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.4787
Total magnetisation
0.1243
μB

Additional Information

Prototype ID

AB2C3_2302_spg12

Decomposition

PaI3 Pa PaCl4

Computed at

2023-08-17 08:19:40.259411

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: agm005692437).

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 agm005692437
data_agm005692437
_cell_length_a     3.70522
_cell_length_b     10.49727
_cell_length_c     11.74222
_cell_angle_alpha  107.46731
_cell_angle_beta   80.92233
_cell_angle_gamma  79.83491
_cell_volume       417.87045
_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 0.87657 0.36677 0.88010 1.00000
  Pa2 Pa 0.12343 0.63323 0.11990 1.00000
  Pa3 Pa 0.62391 0.11996 0.63222 1.00000
  Pa4 Pa 0.37609 0.88004 0.36778 1.00000
  I1 I 0.06640 0.04755 0.81964 1.00000
  I2 I 0.93360 0.95245 0.18036 1.00000
  I3 I 0.69850 0.68223 0.92078 1.00000
  I4 I 0.30150 0.31777 0.07922 1.00000
  I5 I 0.82689 0.79718 0.54904 1.00000
  I6 I 0.17311 0.20282 0.45096 1.00000
  Cl1 Cl 0.44090 0.40681 0.71139 1.00000
  Cl2 Cl 0.55910 0.59319 0.28861 1.00000
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