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SeIBr

Alexandria ALEX

Alex-ID: agm002018561 · Space group: P1 (#1)

Basic Information

Formula
SeIBr
Alex-ID
agm002018561
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.13
ų
Cell a
4.6389
Å
Cell b
6.6534
Å
Cell c
8.6361
Å
α angle
78.12
°
β angle
86.85
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeIBr
Se
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.0225
eV/atom
Corrected total energy
-13.5622
eV
Raw total energy
-13.5622
eV

Electronic Structure

Indirect band gap
1.2954
eV
Direct band gap
1.3488
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6889_spg1

Decomposition

SeI3Br SeBr

Computed at

2021-11-13 05:59:00.478630

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: agm002018561).

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 agm002018561
data_agm002018561
_cell_length_a     4.63894
_cell_length_b     6.65337
_cell_length_c     8.63613
_cell_angle_alpha  78.12219
_cell_angle_beta   86.84767
_cell_angle_gamma  83.71295
_cell_volume       259.13028
_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 0.44566 0.08642 0.92102 1.00000
  Se2 Se 0.18327 0.96959 0.74875 1.00000
  I1 I 0.51029 0.90523 0.49465 1.00000
  I2 I 0.64946 0.32933 0.33067 1.00000
  Br1 Br 0.79747 0.70114 0.19028 1.00000
  Br2 Br 0.35565 0.45528 0.85354 1.00000
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