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Pa(SeI2)2

Alexandria ALEX

Alex-ID: agm005995962 · Space group: C2/m (#12)

Basic Information

Formula
Pa(SeI2)2
Alex-ID
agm005995962
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.34
ų
Cell a
4.3309
Å
Cell b
8.3958
Å
Cell c
10.2062
Å
α angle
98.65
°
β angle
102.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(SeI2)2
Pa
1.00 · 14.3%
Se
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.5754
eV/atom
Corrected total energy
-26.7080
eV
Raw total energy
-26.7080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
4.1276
Total magnetisation
0.8322
μB

Additional Information

Prototype ID

AB2C4_902_spg12

Decomposition

PaSe3 PaI5 Se

Computed at

2023-10-15 21:12:16

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: agm005995962).

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 agm005995962
data_agm005995962
_cell_length_a     4.33090
_cell_length_b     8.39580
_cell_length_c     10.20624
_cell_angle_alpha  98.65381
_cell_angle_beta   102.24947
_cell_angle_gamma  89.99997
_cell_volume       358.33908
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24349 0.43552 0.48698 1.00000
  Se2 Se 0.75651 0.56448 0.51302 1.00000
  I1 I 0.12560 0.86439 0.25119 1.00000
  I2 I 0.87440 0.13561 0.74881 1.00000
  I3 I 0.44128 0.75521 0.88256 1.00000
  I4 I 0.55872 0.24479 0.11744 1.00000
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