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PaSnIO4

Alexandria ALEX

Alex-ID: agm005047366 · Space group: C2/m (#12)

Basic Information

Formula
PaSnIO4
Alex-ID
agm005047366
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.91
ų
Cell a
6.7024
Å
Cell b
6.7024
Å
Cell c
7.2106
Å
α angle
73.67
°
β angle
73.67
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSnIO4
Pa
2.00 · 14.3%
Sn
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
-2.5676
eV/atom
Corrected total energy
-105.7155
eV
Raw total energy
-100.0971
eV

Electronic Structure

Indirect band gap
0.6828
eV
Direct band gap
0.6828
eV
DOS at Fermi level
-0.1615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_623_spg12

Decomposition

Pa2O5 SnI4 SnO2

Computed at

2022-07-16 08:50:33.921877

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: agm005047366).

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 agm005047366
data_agm005047366
_cell_length_a     6.70242
_cell_length_b     6.70242
_cell_length_c     7.21059
_cell_angle_alpha  73.66621
_cell_angle_beta   73.66621
_cell_angle_gamma  62.75502
_cell_volume       271.90825
_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 0.25895 0.25895 0.86031 1.00000
  Pa2 Pa 0.74105 0.74105 0.13969 1.00000
  Sn1 Sn 0.62994 0.62994 0.73547 1.00000
  Sn2 Sn 0.37006 0.37006 0.26453 1.00000
  I1 I 0.99378 0.99378 0.25323 1.00000
  I2 I 0.00622 0.00622 0.74677 1.00000
  O1 O 0.31443 0.31443 0.55333 1.00000
  O2 O 0.68557 0.68557 0.44667 1.00000
  O3 O 0.08795 0.48243 0.15023 1.00000
  O4 O 0.55165 0.55165 0.16907 1.00000
  O5 O 0.51757 0.91205 0.84977 1.00000
  O6 O 0.48243 0.08795 0.15023 1.00000
  O7 O 0.44835 0.44835 0.83093 1.00000
  O8 O 0.91205 0.51757 0.84977 1.00000
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