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Cs2PaI5O

Alexandria ALEX

Alex-ID: agm005167648 · Space group: I4mm (#107)

Basic Information

Formula
Cs2PaI5O
Alex-ID
agm005167648
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
439.74
ų
Cell a
8.4388
Å
Cell b
8.4388
Å
Cell c
8.4388
Å
α angle
94.43
°
β angle
117.47
°
γ angle
117.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaI5O
Cs
2.00 · 22.2%
Pa
1.00 · 11.1%
I
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.6996
eV/atom
Corrected total energy
-39.2171
eV
Raw total energy
-38.5148
eV

Electronic Structure

Indirect band gap
2.0528
eV
Direct band gap
2.0528
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_243_spg107

Decomposition

CsPaI6 Pa3O7 CsI3 CsI

Computed at

2023-01-17 17:47:42.525662

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: agm005167648).

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 agm005167648
data_agm005167648
_cell_length_a     8.43880
_cell_length_b     8.43880
_cell_length_c     8.43880
_cell_angle_alpha  94.43439
_cell_angle_beta   117.47369
_cell_angle_gamma  117.47369
_cell_volume       439.74133
_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
  Cs1 Cs 0.50000 0.24192 0.74192 1.00000
  Cs2 Cs 0.50000 0.74192 0.24192 1.00000
  Pa1 Pa 1.00000 0.98111 0.98111 1.00000
  I1 I 0.49572 0.24029 0.24029 1.00000
  I2 I 0.50428 0.74457 0.74457 1.00000
  I3 I 0.00000 0.74457 0.24029 1.00000
  I4 I 0.00000 0.24029 0.74457 1.00000
  I5 I 1.00000 0.24497 0.24497 1.00000
  O1 O 0.00000 0.82042 0.82042 1.00000
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