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Cu2SeBr

Alexandria ALEX

Alex-ID: agm005646608 · Space group: P2_1/c (#14)

Basic Information

Formula
Cu2SeBr
Alex-ID
agm005646608
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
381.34
ų
Cell a
7.1580
Å
Cell b
7.0115
Å
Cell c
7.5983
Å
α angle
90.00
°
β angle
89.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SeBr
Cu
8.00 · 50.0%
Se
4.00 · 25.0%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-56.1444
eV
Raw total energy
-56.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0631
eV
DOS at Fermi level
13.4369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9057_spg14

Decomposition

Cu3Br4 Cu3Se2 CuSe

Computed at

2023-07-12 00:29:55.535887

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: agm005646608).

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 agm005646608
data_agm005646608
_cell_length_a     7.15795
_cell_length_b     7.01150
_cell_length_c     7.59828
_cell_angle_alpha  90.00000
_cell_angle_beta   89.92910
_cell_angle_gamma  90.00000
_cell_volume       381.34209
_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
  Cu1 Cu 0.64032 0.62181 0.25004 1.00000
  Cu2 Cu 0.16884 0.77764 0.01269 1.00000
  Cu3 Cu 0.35968 0.12181 0.24996 1.00000
  Cu4 Cu 0.35968 0.37819 0.74996 1.00000
  Cu5 Cu 0.83116 0.22236 0.98731 1.00000
  Cu6 Cu 0.83116 0.27764 0.48731 1.00000
  Cu7 Cu 0.16884 0.72236 0.51269 1.00000
  Cu8 Cu 0.64032 0.87819 0.75004 1.00000
  Se1 Se 0.64744 0.28556 0.23423 1.00000
  Se2 Se 0.35256 0.78556 0.26577 1.00000
  Se3 Se 0.35256 0.71444 0.76577 1.00000
  Se4 Se 0.64744 0.21444 0.73423 1.00000
  Br1 Br 0.83492 0.76984 0.01145 1.00000
  Br2 Br 0.83492 0.73016 0.51145 1.00000
  Br3 Br 0.16508 0.23016 0.98855 1.00000
  Br4 Br 0.16508 0.26984 0.48855 1.00000
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