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C2Br3

Alexandria ALEX

Alex-ID: agm005507517 · Space group: Fdd2 (#43)

Basic Information

Formula
C2Br3
Alex-ID
agm005507517
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
340.38
ų
Cell a
11.0383
Å
Cell b
7.9556
Å
Cell c
8.6192
Å
α angle
83.41
°
β angle
45.72
°
γ angle
50.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C2Br3
C
4.00 · 40.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.8286
eV/atom
Formation energy
0.8286
eV/atom
Corrected total energy
-38.6471
eV
Raw total energy
-38.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
2.9398
Total magnetisation
0.4235
μB

Additional Information

Prototype ID

A2B3_582_spg43

Decomposition

Br C

Computed at

2023-03-20 21:47:33.953271

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: agm005507517).

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 agm005507517
data_agm005507517
_cell_length_a     11.03833
_cell_length_b     7.95555
_cell_length_c     8.61917
_cell_angle_alpha  83.41111
_cell_angle_beta   45.72195
_cell_angle_gamma  50.86693
_cell_volume       340.37957
_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 0.54230 0.54081 0.45987 1.00000
  C2 C 0.45703 0.45987 0.54081 1.00000
  C3 C 0.70919 0.70770 0.79297 1.00000
  C4 C 0.79013 0.79297 0.70770 1.00000
  Br1 Br 0.66602 0.65609 0.34326 1.00000
  Br2 Br 0.33464 0.34326 0.65609 1.00000
  Br3 Br 0.59391 0.58398 0.91536 1.00000
  Br4 Br 0.90674 0.91536 0.58398 1.00000
  Br5 Br 0.00002 0.99998 0.99998 1.00000
  Br6 Br 0.25002 0.24998 0.24998 1.00000
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