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AlSeBr7

Alexandria ALEX

Alex-ID: agm003222802 · Space group: Pc (#7)

Basic Information

Formula
AlSeBr7
Alex-ID
agm003222802
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
708.60
ų
Cell a
6.9094
Å
Cell b
7.5998
Å
Cell c
13.9446
Å
α angle
75.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSeBr7
Al
2.00 · 11.1%
Br
14.00 · 77.8%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5868
eV/atom
Corrected total energy
-48.4557
eV
Raw total energy
-48.4557
eV

Electronic Structure

Indirect band gap
2.2005
eV
Direct band gap
2.2267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_9_spg7

Decomposition

AlSeBr7

Computed at

2021-12-15 22:51:18.409207

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: agm003222802).

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 agm003222802
data_agm003222802
_cell_length_a     6.90940
_cell_length_b     7.59982
_cell_length_c     13.94456
_cell_angle_alpha  75.40252
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       708.59570
_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
  Al1 Al 0.98928 0.32017 0.83883 1.00000
  Al2 Al 0.01072 0.32017 0.33883 1.00000
  Br1 Br 0.40020 0.03680 0.12073 1.00000
  Br2 Br 0.59980 0.03680 0.62073 1.00000
  Br3 Br 0.42611 0.76361 0.93895 1.00000
  Br4 Br 0.57389 0.76361 0.43895 1.00000
  Br5 Br 0.83812 0.78986 0.09636 1.00000
  Br6 Br 0.16188 0.78986 0.59636 1.00000
  Br7 Br 0.89513 0.03950 0.81137 1.00000
  Br8 Br 0.10487 0.03950 0.31137 1.00000
  Br9 Br 0.85258 0.32399 0.99239 1.00000
  Br10 Br 0.14742 0.32399 0.49239 1.00000
  Br11 Br 0.32111 0.35265 0.84087 1.00000
  Br12 Br 0.67889 0.35265 0.34087 1.00000
  Br13 Br 0.85258 0.55376 0.71571 1.00000
  Br14 Br 0.14742 0.55376 0.21571 1.00000
  Se1 Se 0.60596 0.98453 0.99478 1.00000
  Se2 Se 0.39404 0.98453 0.49478 1.00000
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