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C3Br5

Alexandria ALEX

Alex-ID: agm005493471 · Space group: Cmmm (#65)

Basic Information

Formula
C3Br5
Alex-ID
agm005493471
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
226.34
ų
Cell a
5.4300
Å
Cell b
5.4300
Å
Cell c
7.6792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3Br5
C
3.00 · 37.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
2.0172
eV/atom
Formation energy
2.0172
eV/atom
Corrected total energy
-19.8982
eV
Raw total energy
-19.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.8603
Total magnetisation
3.0002
μB

Additional Information

Prototype ID

A3B5_114_spg65

Decomposition

Br C

Computed at

2023-03-18 09:57:35.002998

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: agm005493471).

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 agm005493471
data_agm005493471
_cell_length_a     5.42998
_cell_length_b     5.42998
_cell_length_c     7.67922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.51915
_cell_volume       226.33957
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.67732 0.32268 0.50000 1.00000
  C3 C 0.32268 0.67732 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.29748 0.29748 0.50000 1.00000
  Br5 Br 0.70252 0.70252 0.50000 1.00000
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