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Al2CuSe3Br

Alexandria ALEX

Alex-ID: agm050791385 · Space group: Cm (#8)

Basic Information

Formula
Al2CuSe3Br
Alex-ID
agm050791385
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
177.44
ų
Cell a
6.8247
Å
Cell b
6.8247
Å
Cell c
7.0191
Å
α angle
82.26
°
β angle
97.74
°
γ angle
146.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuSe3Br
Al
2.00 · 28.6%
Cu
1.00 · 14.3%
Se
3.00 · 42.9%
Br
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.7403
eV/atom
Corrected total energy
-28.9779
eV
Raw total energy
-28.9779
eV

Electronic Structure

Indirect band gap
1.0566
eV
Direct band gap
1.0919
eV
DOS at Fermi level
-0.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_201_spg1

Decomposition

AlCuSe2 AlSeBr

Computed at

2025-04-17 13:48:50

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: agm050791385).

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 agm050791385
data_agm050791385
_cell_length_a     6.82472
_cell_length_b     6.82472
_cell_length_c     7.01908
_cell_angle_alpha  82.25600
_cell_angle_beta   97.74400
_cell_angle_gamma  146.75557
_cell_volume       177.44422
_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 0.56269 0.43731 0.18886 1.00000
  Al2 Al 0.81315 0.18685 0.94198 1.00000
  Cu1 Cu 0.30282 0.69718 0.44363 1.00000
  Se1 Se 0.00388 0.99612 0.99138 1.00000
  Se2 Se 0.25250 0.74750 0.75911 1.00000
  Se3 Se 0.74893 0.25107 0.25216 1.00000
  Br1 Br 0.50265 0.49735 0.48538 1.00000
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