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Y5Bi5O2

Alexandria ALEX

Alex-ID: agm003373376 · Space group: C2/m (#12)

Basic Information

Formula
Y5Bi5O2
Alex-ID
agm003373376
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.40
ų
Cell a
4.0134
Å
Cell b
7.2553
Å
Cell c
11.2196
Å
α angle
98.29
°
β angle
90.00
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Bi5O2
Y
5.00 · 41.7%
Bi
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-1.5169
eV/atom
Corrected total energy
-79.8392
eV
Raw total energy
-78.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.6191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

Y2BiO2 YBi Bi

Computed at

2022-02-08 20:40:04.127504

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: agm003373376).

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 agm003373376
data_agm003373376
_cell_length_a     4.01336
_cell_length_b     7.25528
_cell_length_c     11.21955
_cell_angle_alpha  98.28795
_cell_angle_beta   90.00000
_cell_angle_gamma  106.05629
_cell_volume       310.39523
_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
  Y1 Y 0.09006 0.18011 0.31615 1.00000
  Y2 Y 0.63262 0.26524 0.80093 1.00000
  Y3 Y 0.36738 0.73476 0.19907 1.00000
  Y4 Y 0.90994 0.81989 0.68385 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.66740 0.33480 0.10571 1.00000
  Bi3 Bi 0.77735 0.55469 0.39747 1.00000
  Bi4 Bi 0.22265 0.44531 0.60253 1.00000
  Bi5 Bi 0.33260 0.66520 0.89429 1.00000
  O1 O 0.05284 0.10569 0.81316 1.00000
  O2 O 0.94716 0.89431 0.18684 1.00000
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