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Y5Bi3

Alexandria ALEX

Alex-ID: agm005254591 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Y5Bi3
Alex-ID
agm005254591
Elements
2
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
957.92
ų
Cell a
12.1048
Å
Cell b
9.5232
Å
Cell c
8.3097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Bi3
Y
20.00 · 62.5%
Bi
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-199.0722
eV
Raw total energy
-199.0722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
30.4703
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B5_1598_spg62

Decomposition

Y5Bi3

Computed at

2024-10-08 15:46:02

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: agm005254591).

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 agm005254591
data_agm005254591
_cell_length_a     12.10483
_cell_length_b     9.52323
_cell_length_c     8.30971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       957.91961
_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 0.56504 0.06085 0.31077 1.00000
  Y2 Y 0.06504 0.43915 0.18923 1.00000
  Y3 Y 0.43496 0.56085 0.68923 1.00000
  Y4 Y 0.93496 0.93915 0.81077 1.00000
  Y5 Y 0.43496 0.93915 0.68923 1.00000
  Y6 Y 0.93496 0.56085 0.81077 1.00000
  Y7 Y 0.56504 0.43915 0.31077 1.00000
  Y8 Y 0.06504 0.06085 0.18923 1.00000
  Y9 Y 0.72690 0.25000 0.67156 1.00000
  Y10 Y 0.22690 0.25000 0.82844 1.00000
  Y11 Y 0.27310 0.75000 0.32844 1.00000
  Y12 Y 0.77310 0.75000 0.17156 1.00000
  Y13 Y 0.50430 0.25000 0.97796 1.00000
  Y14 Y 0.00430 0.25000 0.52204 1.00000
  Y15 Y 0.49570 0.75000 0.02204 1.00000
  Y16 Y 0.99570 0.75000 0.47796 1.00000
  Y17 Y 0.79016 0.25000 0.15953 1.00000
  Y18 Y 0.29016 0.25000 0.34047 1.00000
  Y19 Y 0.20984 0.75000 0.84047 1.00000
  Y20 Y 0.70984 0.75000 0.65953 1.00000
  Bi1 Bi 0.97245 0.25000 0.90115 1.00000
  Bi2 Bi 0.47245 0.25000 0.59885 1.00000
  Bi3 Bi 0.02755 0.75000 0.09885 1.00000
  Bi4 Bi 0.52755 0.75000 0.40115 1.00000
  Bi5 Bi 0.82551 0.00777 0.43666 1.00000
  Bi6 Bi 0.32551 0.49223 0.06334 1.00000
  Bi7 Bi 0.17449 0.50777 0.56334 1.00000
  Bi8 Bi 0.67449 0.99223 0.93666 1.00000
  Bi9 Bi 0.17449 0.99223 0.56334 1.00000
  Bi10 Bi 0.67449 0.50777 0.93666 1.00000
  Bi11 Bi 0.82551 0.49223 0.43666 1.00000
  Bi12 Bi 0.32551 0.00777 0.06334 1.00000
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