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SeIBr

Alexandria ALEX

Alex-ID: agm002018548 · Space group: P1 (#1)

Basic Information

Formula
SeIBr
Alex-ID
agm002018548
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.82
ų
Cell a
5.4329
Å
Cell b
6.5019
Å
Cell c
8.4729
Å
α angle
77.74
°
β angle
84.67
°
γ angle
72.52
°

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
0.0420
eV/atom
Formation energy
-0.0260
eV/atom
Corrected total energy
-13.5834
eV
Raw total energy
-13.5834
eV

Electronic Structure

Indirect band gap
1.4849
eV
Direct band gap
1.6896
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6881_spg1

Decomposition

SeI3Br SeBr

Computed at

2021-11-13 05:58:17.586550

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: agm002018548).

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 agm002018548
data_agm002018548
_cell_length_a     5.43290
_cell_length_b     6.50192
_cell_length_c     8.47288
_cell_angle_alpha  77.73513
_cell_angle_beta   84.67021
_cell_angle_gamma  72.51626
_cell_volume       278.82020
_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 0.31021 0.70362 0.03726 1.00000
  Se2 Se 0.28976 0.39855 0.21601 1.00000
  I1 I 0.52042 0.40676 0.48124 1.00000
  I2 I 0.65758 0.93054 0.64134 1.00000
  Br1 Br 0.94765 0.99843 0.10691 1.00000
  Br2 Br 0.78154 0.51278 0.79629 1.00000
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