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Se4I2Br5

Alexandria ALEX

Alex-ID: agm005683493 · Space group: P-1 (#2)

Basic Information

Formula
Se4I2Br5
Alex-ID
agm005683493
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
495.76
ų
Cell a
10.4494
Å
Cell b
9.0058
Å
Cell c
8.6656
Å
α angle
84.74
°
β angle
42.98
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se4I2Br5
Se
4.00 · 36.4%
I
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-25.3681
eV
Raw total energy
-25.3681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1096_spg2

Decomposition

SeI3Br SeBr4 SeBr

Computed at

2023-06-22 15:44:00.851912

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: agm005683493).

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 agm005683493
data_agm005683493
_cell_length_a     10.44940
_cell_length_b     9.00575
_cell_length_c     8.66561
_cell_angle_alpha  84.74307
_cell_angle_beta   42.97550
_cell_angle_gamma  68.34362
_cell_volume       495.75731
_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 0.33993 0.82332 0.52365 1.00000
  Se2 Se 0.66007 0.17668 0.47635 1.00000
  Se3 Se 0.40528 0.19143 0.89569 1.00000
  Se4 Se 0.59472 0.80857 0.10431 1.00000
  I1 I 0.25531 0.14066 0.51118 1.00000
  I2 I 0.74469 0.85934 0.48882 1.00000
  Br1 Br 0.95678 0.83963 0.82304 1.00000
  Br2 Br 0.04322 0.16037 0.17696 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Br4 Br 0.76670 0.52715 0.89900 1.00000
  Br5 Br 0.23330 0.47285 0.10100 1.00000
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