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SeI6

Alexandria ALEX

Alex-ID: agm089544572 · Space group: P1 (#1)

Basic Information

Formula
SeI6
Alex-ID
agm089544572
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
918.70
ų
Cell a
10.8182
Å
Cell b
11.0419
Å
Cell c
7.7736
Å
α angle
86.20
°
β angle
95.66
°
γ angle
95.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeI6
Se
2.00 · 14.3%
I
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-25.1267
eV
Raw total energy
-25.1267
eV

Electronic Structure

Indirect band gap
1.1746
eV
Direct band gap
1.2212
eV
DOS at Fermi level
-0.0166
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_72_spg128

Decomposition

SeI3 I

Computed at

2025-03-30 20:31:27.309882

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: agm089544572).

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 agm089544572
data_agm089544572
_cell_length_a     10.81816
_cell_length_b     11.04191
_cell_length_c     7.77363
_cell_angle_alpha  86.20112
_cell_angle_beta   95.65929
_cell_angle_gamma  95.20724
_cell_volume       918.70500
_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
  Se1 Se 0.96817 0.00989 0.97893 1.00000
  Se2 Se 0.54869 0.47524 0.50837 1.00000
  I1 I 0.99803 0.25066 0.07937 1.00000
  I2 I 0.92797 0.76258 0.89707 1.00000
  I3 I 0.77657 0.44096 0.61583 1.00000
  I4 I 0.20610 0.55003 0.50839 1.00000
  I5 I 0.63381 0.87046 0.24296 1.00000
  I6 I 0.34434 0.11521 0.73074 1.00000
  I7 I 0.56163 0.72907 0.55321 1.00000
  I8 I 0.46313 0.23677 0.43331 1.00000
  I9 I 0.05171 0.64980 0.20854 1.00000
  I10 I 0.08365 0.39796 0.77903 1.00000
  I11 I 0.70809 0.02201 0.93641 1.00000
  I12 I 0.22811 0.98936 0.02785 1.00000
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