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Sb3Br2

Alexandria ALEX

Alex-ID: agm005506145 · Space group: Fdd2 (#43)

Basic Information

Formula
Sb3Br2
Alex-ID
agm005506145
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
368.42
ų
Cell a
9.2448
Å
Cell b
8.1074
Å
Cell c
7.5676
Å
α angle
72.19
°
β angle
56.61
°
γ angle
51.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3Br2
Sb
6.00 · 60.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.1578
eV/atom
Corrected total energy
-33.0042
eV
Raw total energy
-33.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
3.2405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_527_spg43

Decomposition

SbBr3 Sb

Computed at

2023-03-19 16:51:57.739463

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: agm005506145).

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 agm005506145
data_agm005506145
_cell_length_a     9.24484
_cell_length_b     8.10744
_cell_length_c     7.56761
_cell_angle_alpha  72.18971
_cell_angle_beta   56.60961
_cell_angle_gamma  51.20068
_cell_volume       368.42310
_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 0.22415 0.15885 0.04887 1.00000
  Sb2 Sb 0.56813 0.04887 0.15885 1.00000
  Sb3 Sb 0.20113 0.68187 0.02585 1.00000
  Sb4 Sb 0.09115 0.02585 0.68187 1.00000
  Sb5 Sb 0.11634 0.38366 0.38366 1.00000
  Sb6 Sb 0.86634 0.13366 0.13366 1.00000
  Br1 Br 0.70455 0.19400 0.71463 1.00000
  Br2 Br 0.38683 0.71463 0.19400 1.00000
  Br3 Br 0.53537 0.86317 0.54545 1.00000
  Br4 Br 0.05600 0.54545 0.86317 1.00000
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