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Se2Br

Alexandria ALEX

Alex-ID: agm005476713 · Space group: I4/mcm (#140)

Basic Information

Formula
Se2Br
Alex-ID
agm005476713
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
175.12
ų
Cell a
6.2224
Å
Cell b
6.2224
Å
Cell c
6.2224
Å
α angle
118.01
°
β angle
118.01
°
γ angle
93.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2Br
Se
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2750
eV/atom
Formation energy
0.2248
eV/atom
Corrected total energy
-15.9594
eV
Raw total energy
-15.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.3977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_61_spg140

Decomposition

SeBr Se

Computed at

2023-03-21 21:10:49.285145

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: agm005476713).

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 agm005476713
data_agm005476713
_cell_length_a     6.22238
_cell_length_b     6.22238
_cell_length_c     6.22238
_cell_angle_alpha  118.01344
_cell_angle_beta   118.01344
_cell_angle_gamma  93.47670
_cell_volume       175.12126
_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 0.37987 0.12013 0.50000 1.00000
  Se2 Se 0.62013 0.87987 0.50000 1.00000
  Se3 Se 0.12013 0.62013 0.74025 1.00000
  Se4 Se 0.87987 0.37987 0.25975 1.00000
  Br1 Br 0.75000 0.75000 0.00000 1.00000
  Br2 Br 0.25000 0.25000 0.00000 1.00000
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