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Se4Br5

Alexandria ALEX

Alex-ID: agm005523901 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Se4Br5
Alex-ID
agm005523901
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
800.82
ų
Cell a
13.3790
Å
Cell b
13.3790
Å
Cell c
5.1661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se4Br5
Se
8.00 · 44.4%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
0.1863
eV/atom
Corrected total energy
-41.3002
eV
Raw total energy
-41.3002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0187
Total magnetisation
0.0229
μB

Additional Information

Prototype ID

A4B5_60_spg193

Decomposition

SeBr SeBr4

Computed at

2023-08-13 17:54:28

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: agm005523901).

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 agm005523901
data_agm005523901
_cell_length_a     13.37897
_cell_length_b     13.37897
_cell_length_c     5.16607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       800.82268
_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 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.50194 0.25000 1.00000
  Se4 Se 0.49806 0.49806 0.25000 1.00000
  Se5 Se 0.50194 0.00000 0.25000 1.00000
  Se6 Se 0.00000 0.49806 0.75000 1.00000
  Se7 Se 0.50194 0.50194 0.75000 1.00000
  Se8 Se 0.49806 0.00000 0.75000 1.00000
  Br1 Br 0.00000 0.67599 0.25000 1.00000
  Br2 Br 0.32401 0.32401 0.25000 1.00000
  Br3 Br 0.67599 0.00000 0.25000 1.00000
  Br4 Br 0.00000 0.32401 0.75000 1.00000
  Br5 Br 0.67599 0.67599 0.75000 1.00000
  Br6 Br 0.32401 0.00000 0.75000 1.00000
  Br7 Br 0.66667 0.33333 0.00000 1.00000
  Br8 Br 0.33333 0.66667 0.50000 1.00000
  Br9 Br 0.33333 0.66667 0.00000 1.00000
  Br10 Br 0.66667 0.33333 0.50000 1.00000
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