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Pa2Se2IO2

Alexandria ALEX

Alex-ID: agm004546795 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pa2Se2IO2
Alex-ID
agm004546795
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.38
ų
Cell a
3.8733
Å
Cell b
3.8733
Å
Cell c
12.9237
Å
α angle
81.38
°
β angle
81.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Se2IO2
Pa
2.00 · 28.6%
Se
2.00 · 28.6%
I
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-2.3569
eV/atom
Corrected total energy
-53.9437
eV
Raw total energy
-52.5391
eV

Electronic Structure

Indirect band gap
0.0070
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.3876
Total magnetisation
1.0663
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

PaSeIO PaSeO

Computed at

2022-06-22 23:55:28.371311

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: agm004546795).

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 agm004546795
data_agm004546795
_cell_length_a     3.87327
_cell_length_b     3.87327
_cell_length_c     12.92367
_cell_angle_alpha  81.38165
_cell_angle_beta   81.38165
_cell_angle_gamma  60.00000
_cell_volume       165.37568
_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 0.59274 0.59274 0.22178 1.00000
  Pa2 Pa 0.40726 0.40726 0.77822 1.00000
  Se1 Se 0.12137 0.12137 0.63589 1.00000
  Se2 Se 0.87863 0.87863 0.36411 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73098 0.73098 0.80705 1.00000
  O2 O 0.26902 0.26902 0.19295 1.00000
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