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C3Br2

Alexandria ALEX

Alex-ID: agm005506340 · Space group: Fdd2 (#43)

Basic Information

Formula
C3Br2
Alex-ID
agm005506340
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
324.85
ų
Cell a
9.1059
Å
Cell b
8.9704
Å
Cell c
6.4592
Å
α angle
70.19
°
β angle
67.95
°
γ angle
41.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3Br2
C
6.00 · 60.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
1.2056
eV/atom
Formation energy
1.2056
eV/atom
Corrected total energy
-49.9791
eV
Raw total energy
-49.9791
eV

Electronic Structure

Indirect band gap
0.6758
eV
Direct band gap
0.7100
eV
DOS at Fermi level
-0.6560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_914_spg43

Decomposition

Br C

Computed at

2023-03-20 22:00:05.993693

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: agm005506340).

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 agm005506340
data_agm005506340
_cell_length_a     9.10592
_cell_length_b     8.97042
_cell_length_c     6.45924
_cell_angle_alpha  70.19054
_cell_angle_beta   67.94514
_cell_angle_gamma  41.86432
_cell_volume       324.84757
_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 0.14109 0.30459 0.09781 1.00000
  C2 C 0.45650 0.09781 0.30459 1.00000
  C3 C 0.15219 0.79350 0.10891 1.00000
  C4 C 0.94541 0.10891 0.79350 1.00000
  C5 C 0.29713 0.20287 0.20287 1.00000
  C6 C 0.04713 0.95287 0.95287 1.00000
  Br1 Br 0.72202 0.21772 0.67701 1.00000
  Br2 Br 0.38325 0.67701 0.21772 1.00000
  Br3 Br 0.57299 0.86675 0.52798 1.00000
  Br4 Br 0.03228 0.52798 0.86675 1.00000
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