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Y4Bi3O

Alexandria ALEX

Alex-ID: agm003555554 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Y4Bi3O
Alex-ID
agm003555554
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
482.38
ų
Cell a
6.2943
Å
Cell b
6.2960
Å
Cell c
12.1723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Bi3O
Y
8.00 · 50.0%
Bi
6.00 · 37.5%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-1.3099
eV/atom
Corrected total energy
-105.8651
eV
Raw total energy
-104.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_376_spg31

Decomposition

Y5Bi3 YBi Y2O3

Computed at

2022-03-22 22:24:38.382333

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: agm003555554).

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 agm003555554
data_agm003555554
_cell_length_a     6.29432
_cell_length_b     6.29603
_cell_length_c     12.17229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.37854
_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 0.06304 0.85208 0.00000 1.00000
  Y2 Y 0.66530 0.25194 0.00000 1.00000
  Y3 Y 0.05781 0.23695 0.24624 1.00000
  Y4 Y 0.55781 0.76305 0.25376 1.00000
  Y5 Y 0.16530 0.74806 0.50000 1.00000
  Y6 Y 0.56304 0.14792 0.50000 1.00000
  Y7 Y 0.55781 0.76305 0.74624 1.00000
  Y8 Y 0.05781 0.23695 0.75376 1.00000
  Bi1 Bi 0.56310 0.75265 0.00000 1.00000
  Bi2 Bi 0.05717 0.73726 0.24951 1.00000
  Bi3 Bi 0.55717 0.26274 0.25049 1.00000
  Bi4 Bi 0.06310 0.24735 0.50000 1.00000
  Bi5 Bi 0.55717 0.26274 0.74951 1.00000
  Bi6 Bi 0.05717 0.73726 0.75049 1.00000
  O1 O 0.99388 0.18085 0.00000 1.00000
  O2 O 0.49388 0.81915 0.50000 1.00000
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