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CuBiOs2

Alexandria ALEX

Alex-ID: agm002823402 · Space group: I-42d (#122)

Basic Information

Formula
CuBiOs2
Alex-ID
agm002823402
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.91
ų
Cell a
4.0599
Å
Cell b
4.0599
Å
Cell c
9.7688
Å
α angle
78.01
°
β angle
78.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBiOs2
Os
4.00 · 50.0%
Bi
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8707
eV/atom
Formation energy
0.8707
eV/atom
Corrected total energy
-54.0354
eV
Raw total energy
-54.0354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5731
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cu Bi Os

Computed at

2023-03-25 08:41:00.693866

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: agm002823402).

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 agm002823402
data_agm002823402
_cell_length_a     4.05991
_cell_length_b     4.05991
_cell_length_c     9.76880
_cell_angle_alpha  78.00656
_cell_angle_beta   78.00656
_cell_angle_gamma  90.00000
_cell_volume       153.90769
_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
  Os1 Os 0.52896 0.12500 0.25000 1.00000
  Os2 Os 0.22104 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.47104 0.75000 1.00000
  Os4 Os 0.87500 0.77896 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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