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Sb2Se2Br

Alexandria ALEX

Alex-ID: agm003394064 · Space group: P-1 (#2)

Basic Information

Formula
Sb2Se2Br
Alex-ID
agm003394064
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.14
ų
Cell a
6.1289
Å
Cell b
7.0462
Å
Cell c
9.7536
Å
α angle
70.19
°
β angle
70.18
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Se2Br
Sb
4.00 · 40.0%
Se
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-36.3755
eV
Raw total energy
-36.3755
eV

Electronic Structure

Indirect band gap
0.7463
eV
Direct band gap
0.9043
eV
DOS at Fermi level
-0.0462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2106_spg2

Decomposition

SbSeBr Sb2Se3 Sb

Computed at

2022-02-11 22:35:11.748881

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: agm003394064).

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 agm003394064
data_agm003394064
_cell_length_a     6.12887
_cell_length_b     7.04616
_cell_length_c     9.75362
_cell_angle_alpha  70.19068
_cell_angle_beta   70.18489
_cell_angle_gamma  71.62098
_cell_volume       363.13758
_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
  Sb1 Sb 0.38187 0.78550 0.94289 1.00000
  Sb2 Sb 0.83881 0.15446 0.58231 1.00000
  Sb3 Sb 0.61812 0.21450 0.05711 1.00000
  Sb4 Sb 0.16119 0.84554 0.41769 1.00000
  Se1 Se 0.50364 0.53418 0.18147 1.00000
  Se2 Se 0.80763 0.87891 0.84422 1.00000
  Se3 Se 0.19237 0.12109 0.15578 1.00000
  Se4 Se 0.49635 0.46582 0.81853 1.00000
  Br1 Br 0.78463 0.76929 0.39624 1.00000
  Br2 Br 0.21536 0.23071 0.60377 1.00000
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