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Br

Alexandria ALEX

Alex-ID: agm002201700 · Space group: P-1 (#2)

Basic Information

Formula
Br
Alex-ID
agm002201700
Elements
1
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.56
ų
Cell a
5.9773
Å
Cell b
7.0629
Å
Cell c
9.6061
Å
α angle
68.24
°
β angle
73.75
°
γ angle
84.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br
Br
8.00 · 100.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-13.2033
eV
Raw total energy
-13.2033
eV

Electronic Structure

Indirect band gap
1.5790
eV
Direct band gap
1.5953
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_76_spg2

Decomposition

Br

Computed at

2018-10-13 16:21:06

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: agm002201700).

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 agm002201700
data_agm002201700
_cell_length_a     5.97733
_cell_length_b     7.06286
_cell_length_c     9.60610
_cell_angle_alpha  68.23675
_cell_angle_beta   73.75068
_cell_angle_gamma  84.68148
_cell_volume       361.56272
_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
  Br1 Br 0.74098 0.05833 0.78726 1.00000
  Br2 Br 0.25902 0.94167 0.21274 1.00000
  Br3 Br 0.52867 0.21216 0.20019 1.00000
  Br4 Br 0.47133 0.78784 0.79981 1.00000
  Br5 Br 0.79720 0.46538 0.21274 1.00000
  Br6 Br 0.20280 0.53462 0.78726 1.00000
  Br7 Br 0.22022 0.72771 0.50022 1.00000
  Br8 Br 0.77978 0.27229 0.49978 1.00000
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