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CuBi2Se2O

Alexandria ALEX

Alex-ID: agm005483482 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CuBi2Se2O
Alex-ID
agm005483482
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
153.84
ų
Cell a
3.1777
Å
Cell b
3.1777
Å
Cell c
15.2355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBi2Se2O
Cu
1.00 · 16.7%
Bi
2.00 · 33.3%
Se
2.00 · 33.3%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5477
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-24.7123
eV
Raw total energy
-24.0100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_137_spg123

Decomposition

Bi2SeO2 Bi2Se3 Cu

Computed at

2023-03-21 16:55:43.520845

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: agm005483482).

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 agm005483482
data_agm005483482
_cell_length_a     3.17767
_cell_length_b     3.17767
_cell_length_c     15.23552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.84223
_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 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.63689 1.00000
  Bi2 Bi 0.50000 0.50000 0.36311 1.00000
  Se1 Se 0.50000 0.50000 0.14900 1.00000
  Se2 Se 0.50000 0.50000 0.85100 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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