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Cu8BiSe6

Alexandria ALEX

Alex-ID: agm073017252 · Space group: P-1 (#2)

Basic Information

Formula
Cu8BiSe6
Alex-ID
agm073017252
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.19
ų
Cell a
5.2265
Å
Cell b
7.4133
Å
Cell c
8.1203
Å
α angle
75.12
°
β angle
91.38
°
γ angle
70.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8BiSe6
Cu
8.00 · 53.3%
Bi
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-58.7533
eV
Raw total energy
-58.7533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1079_spg2

Decomposition

Cu3Se2 Bi2Se3 Cu

Computed at

2024-10-06 01:28:59.695466

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: agm073017252).

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 agm073017252
data_agm073017252
_cell_length_a     5.22647
_cell_length_b     7.41330
_cell_length_c     8.12035
_cell_angle_alpha  75.12474
_cell_angle_beta   91.38450
_cell_angle_gamma  70.83313
_cell_volume       285.19177
_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 0.41788 0.61650 0.34571 1.00000
  Cu2 Cu 0.58212 0.38350 0.65429 1.00000
  Cu3 Cu 0.27288 0.96528 0.51139 1.00000
  Cu4 Cu 0.88428 0.68604 0.27804 1.00000
  Cu5 Cu 0.35544 0.73295 0.82759 1.00000
  Cu6 Cu 0.72712 0.03472 0.48861 1.00000
  Cu7 Cu 0.11572 0.31396 0.72196 1.00000
  Cu8 Cu 0.64456 0.26705 0.17241 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.48431 0.97854 0.24218 1.00000
  Se2 Se 0.12579 0.67427 0.57438 1.00000
  Se3 Se 0.21544 0.56433 0.09507 1.00000
  Se4 Se 0.51569 0.02146 0.75782 1.00000
  Se5 Se 0.87421 0.32573 0.42562 1.00000
  Se6 Se 0.78456 0.43567 0.90493 1.00000
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