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SeBr2F

Alexandria ALEX

Alex-ID: agm002828552 · Space group: I-42d (#122)

Basic Information

Formula
SeBr2F
Alex-ID
agm002828552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
219.67
ų
Cell a
5.3262
Å
Cell b
5.3262
Å
Cell c
8.6107
Å
α angle
71.98
°
β angle
71.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeBr2F
Se
2.00 · 25.0%
Br
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7154
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-16.6230
eV
Raw total energy
-16.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_543_spg122

Decomposition

SeBr4 SeBr SeF4

Computed at

2016-02-26 19:28:02

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: agm002828552).

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 agm002828552
data_agm002828552
_cell_length_a     5.32621
_cell_length_b     5.32621
_cell_length_c     8.61074
_cell_angle_alpha  71.98431
_cell_angle_beta   71.98431
_cell_angle_gamma  90.00000
_cell_volume       219.66944
_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 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.66470 0.12500 0.25000 1.00000
  Br2 Br 0.08530 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.33530 0.75000 1.00000
  Br4 Br 0.87500 0.91470 0.75000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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