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Cu3Sb5Br

Alexandria ALEX

Alex-ID: agm072466166 · Space group: P6/mmm (#191)

Basic Information

Formula
Cu3Sb5Br
Alex-ID
agm072466166
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.50
ų
Cell a
5.4327
Å
Cell b
5.4327
Å
Cell c
8.2746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Sb5Br
Cu
3.00 · 33.3%
Sb
5.00 · 55.6%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
0.0535
eV/atom
Corrected total energy
-34.2835
eV
Raw total energy
-34.2835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

SbBr3 Cu Sb

Computed at

2024-09-24 04:09:48.986854

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: agm072466166).

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 agm072466166
data_agm072466166
_cell_length_a     5.43270
_cell_length_b     5.43270
_cell_length_c     8.27455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.49831
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.77781 1.00000
  Sb3 Sb 0.33333 0.66667 0.22219 1.00000
  Sb4 Sb 0.33333 0.66667 0.77781 1.00000
  Sb5 Sb 0.66667 0.33333 0.22219 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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