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Cs2PaI6

Alexandria ALEX

Alex-ID: agm047489602 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2PaI6
Alex-ID
agm047489602
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
961.73
ų
Cell a
9.0869
Å
Cell b
8.6248
Å
Cell c
14.9290
Å
α angle
55.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaI6
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2889
eV/atom
Corrected total energy
-64.2245
eV
Raw total energy
-64.2245
eV

Electronic Structure

Indirect band gap
0.4776
eV
Direct band gap
0.4798
eV
DOS at Fermi level
0.7602
Total magnetisation
2.0144
μB

Additional Information

Prototype ID

AB2C6_394_spg128

Decomposition

Cs2PaI6

Computed at

2024-09-13 23:08:16.353869

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: agm047489602).

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 agm047489602
data_agm047489602
_cell_length_a     9.08690
_cell_length_b     8.62484
_cell_length_c     14.92903
_cell_angle_alpha  55.28251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       961.73312
_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 0.56128 0.73163 0.74868 1.00000
  Cs2 Cs 0.06128 0.26837 0.75132 1.00000
  Cs3 Cs 0.93872 0.73163 0.24868 1.00000
  Cs4 Cs 0.43872 0.26837 0.25132 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00432 0.18842 0.25503 1.00000
  I2 I 0.27608 0.77630 0.52613 1.00000
  I3 I 0.30587 0.31516 0.96993 1.00000
  I4 I 0.80587 0.68484 0.53007 1.00000
  I5 I 0.77608 0.22370 0.97387 1.00000
  I6 I 0.50432 0.81158 0.24497 1.00000
  I7 I 0.99568 0.81158 0.74497 1.00000
  I8 I 0.72392 0.22370 0.47387 1.00000
  I9 I 0.69413 0.68484 0.03007 1.00000
  I10 I 0.19413 0.31516 0.46993 1.00000
  I11 I 0.22392 0.77630 0.02613 1.00000
  I12 I 0.49568 0.18842 0.75503 1.00000
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