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SeIBr

Alexandria ALEX

Alex-ID: agm005607873 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SeIBr
Alex-ID
agm005607873
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.31
ų
Cell a
6.7535
Å
Cell b
7.2456
Å
Cell c
6.6490
Å
α angle
76.92
°
β angle
119.64
°
γ angle
100.89
°

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
0.0650
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-13.4452
eV
Raw total energy
-13.4452
eV

Electronic Structure

Indirect band gap
0.9603
eV
Direct band gap
0.9958
eV
DOS at Fermi level
-0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_953_spg12

Decomposition

SeI3Br SeBr

Computed at

2023-06-18 11:04:21.760213

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: agm005607873).

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 agm005607873
data_agm005607873
_cell_length_a     6.75354
_cell_length_b     7.24559
_cell_length_c     6.64903
_cell_angle_alpha  76.92309
_cell_angle_beta   119.64238
_cell_angle_gamma  100.88698
_cell_volume       274.30564
_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 0.06211 0.31600 0.23984 1.00000
  Se2 Se 0.17805 0.99732 0.37722 1.00000
  I1 I 0.79824 0.76875 0.98360 1.00000
  I2 I 0.44197 0.54460 0.63360 1.00000
  Br1 Br 0.01813 0.91623 0.63867 1.00000
  Br2 Br 0.22211 0.39707 0.97845 1.00000
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