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CuBi2OsO8

Alexandria ALEX

Alex-ID: agm004900645 · Space group: P-1 (#2)

Basic Information

Formula
CuBi2OsO8
Alex-ID
agm004900645
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.43
ų
Cell a
4.6604
Å
Cell b
5.0757
Å
Cell c
6.9440
Å
α angle
83.46
°
β angle
93.41
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBi2OsO8
Cu
1.00 · 8.3%
Bi
2.00 · 16.7%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-1.3752
eV/atom
Corrected total energy
-79.3202
eV
Raw total energy
-73.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_362_spg2

Decomposition

Cu(BiO2)2 OsO4

Computed at

2023-01-06 07:52:10.919753

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: agm004900645).

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 agm004900645
data_agm004900645
_cell_length_a     4.66041
_cell_length_b     5.07566
_cell_length_c     6.94399
_cell_angle_alpha  83.45524
_cell_angle_beta   93.40657
_cell_angle_gamma  94.68368
_cell_volume       162.43398
_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 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.43342 0.50799 0.74410 1.00000
  Bi2 Bi 0.56658 0.49201 0.25590 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.14505 0.70851 0.16049 1.00000
  O2 O 0.65753 0.78811 0.96790 1.00000
  O3 O 0.86745 0.11128 0.23341 1.00000
  O4 O 0.85495 0.29149 0.83951 1.00000
  O5 O 0.34247 0.21189 0.03210 1.00000
  O6 O 0.13255 0.88872 0.76659 1.00000
  O7 O 0.69998 0.72587 0.51198 1.00000
  O8 O 0.30002 0.27413 0.48802 1.00000
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