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Sb5Br4

Alexandria ALEX

Alex-ID: agm005523964 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sb5Br4
Alex-ID
agm005523964
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
585.15
ų
Cell a
10.3562
Å
Cell b
10.3562
Å
Cell c
6.2999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb5Br4
Sb
10.00 · 55.6%
Br
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3569
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-54.7025
eV
Raw total energy
-54.7025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6686
Total magnetisation
0.0097
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

SbBr3 Sb

Computed at

2023-08-02 11:22:01

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: agm005523964).

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 agm005523964
data_agm005523964
_cell_length_a     10.35621
_cell_length_b     10.35621
_cell_length_c     6.29990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       585.14901
_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 0.00000 0.53224 0.25000 1.00000
  Sb2 Sb 0.46776 0.46776 0.25000 1.00000
  Sb3 Sb 0.53224 0.00000 0.25000 1.00000
  Sb4 Sb 0.00000 0.46776 0.75000 1.00000
  Sb5 Sb 0.53224 0.53224 0.75000 1.00000
  Sb6 Sb 0.46776 0.00000 0.75000 1.00000
  Sb7 Sb 0.66667 0.33333 0.00000 1.00000
  Sb8 Sb 0.33333 0.66667 0.50000 1.00000
  Sb9 Sb 0.33333 0.66667 0.00000 1.00000
  Sb10 Sb 0.66667 0.33333 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.28445 0.25000 1.00000
  Br4 Br 0.71555 0.71555 0.25000 1.00000
  Br5 Br 0.28445 0.00000 0.25000 1.00000
  Br6 Br 0.00000 0.71555 0.75000 1.00000
  Br7 Br 0.28445 0.28445 0.75000 1.00000
  Br8 Br 0.71555 0.00000 0.75000 1.00000
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