Navigation

HEAS Data Platform · Materials Science Database

CsPaI4

Alexandria ALEX

Alex-ID: agm014733308 · Space group: C2/c (#15)

Basic Information

Formula
CsPaI4
Alex-ID
agm014733308
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
560.61
ų
Cell a
9.6807
Å
Cell b
9.6807
Å
Cell c
7.1445
Å
α angle
77.23
°
β angle
102.77
°
γ angle
66.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPaI4
Cs
2.00 · 16.7%
Pa
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.1450
eV/atom
Corrected total energy
-46.8508
eV
Raw total energy
-46.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
9.4504
Total magnetisation
2.8024
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

PaI3 Cs2PaI6 Pa

Computed at

2025-03-11 08:11:39

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: agm014733308).

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 agm014733308
data_agm014733308
_cell_length_a     9.68071
_cell_length_b     9.68071
_cell_length_c     7.14455
_cell_angle_alpha  77.22622
_cell_angle_beta   102.77378
_cell_angle_gamma  66.27685
_cell_volume       560.60700
_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 0.63421 0.63421 0.25000 1.00000
  Cs2 Cs 0.36579 0.36579 0.75000 1.00000
  Pa1 Pa 0.00053 0.00053 0.75000 1.00000
  Pa2 Pa 0.99947 0.99947 0.25000 1.00000
  I1 I 0.19665 0.67555 0.15543 1.00000
  I2 I 0.74348 0.94783 0.93703 1.00000
  I3 I 0.67555 0.19665 0.34457 1.00000
  I4 I 0.94783 0.74348 0.56297 1.00000
  I5 I 0.05217 0.25652 0.43703 1.00000
  I6 I 0.32445 0.80335 0.65543 1.00000
  I7 I 0.25652 0.05217 0.06297 1.00000
  I8 I 0.80335 0.32445 0.84457 1.00000
Get direct link