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Se6IBr12

Alexandria ALEX

Alex-ID: agm006105102 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Se6IBr12
Alex-ID
agm006105102
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
922.31
ų
Cell a
10.9781
Å
Cell b
10.9780
Å
Cell c
10.9781
Å
α angle
59.38
°
β angle
59.38
°
γ angle
59.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se6IBr12
Se
6.00 · 31.6%
I
1.00 · 5.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-40.9989
eV
Raw total energy
-40.9989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_286_spg148

Decomposition

SeI3Br SeBr4 SeBr

Computed at

2023-08-26 15:49:46.447705

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: agm006105102).

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 agm006105102
data_agm006105102
_cell_length_a     10.97806
_cell_length_b     10.97805
_cell_length_c     10.97805
_cell_angle_alpha  59.37871
_cell_angle_beta   59.37866
_cell_angle_gamma  59.37872
_cell_volume       922.30836
_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 0.33300 0.42240 0.76958 1.00000
  Se2 Se 0.57760 0.23042 0.66700 1.00000
  Se3 Se 0.23042 0.66700 0.57760 1.00000
  Se4 Se 0.66700 0.57760 0.23042 1.00000
  Se5 Se 0.42240 0.76958 0.33300 1.00000
  Se6 Se 0.76958 0.33300 0.42240 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.43622 0.99584 0.29661 1.00000
  Br2 Br 0.99584 0.29661 0.43622 1.00000
  Br3 Br 0.29661 0.43622 0.99584 1.00000
  Br4 Br 0.56378 0.00416 0.70339 1.00000
  Br5 Br 0.00416 0.70339 0.56378 1.00000
  Br6 Br 0.70339 0.56378 0.00416 1.00000
  Br7 Br 0.15528 0.92213 0.75061 1.00000
  Br8 Br 0.24939 0.84472 0.07787 1.00000
  Br9 Br 0.07787 0.24939 0.84472 1.00000
  Br10 Br 0.84472 0.07787 0.24939 1.00000
  Br11 Br 0.75061 0.15528 0.92213 1.00000
  Br12 Br 0.92213 0.75061 0.15528 1.00000
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