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Y3Bi2Se

Alexandria ALEX

Alex-ID: agm005642919 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Y3Bi2Se
Alex-ID
agm005642919
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
701.28
ų
Cell a
7.5511
Å
Cell b
7.5511
Å
Cell c
13.7557
Å
α angle
100.54
°
β angle
100.54
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Bi2Se
Y
12.00 · 50.0%
Bi
8.00 · 33.3%
Se
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.1710
eV/atom
Corrected total energy
-150.6713
eV
Raw total energy
-150.6713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
6.5494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

YBi YSe

Computed at

2023-08-24 21:40:49.790644

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: agm005642919).

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 agm005642919
data_agm005642919
_cell_length_a     7.55113
_cell_length_b     7.55113
_cell_length_c     13.75567
_cell_angle_alpha  100.53736
_cell_angle_beta   100.53734
_cell_angle_gamma  109.49471
_cell_volume       701.28434
_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 0.16557 0.67571 0.82784 1.00000
  Y2 Y 0.66227 0.15213 0.82784 1.00000
  Y3 Y 0.08443 0.07429 0.67216 1.00000
  Y4 Y 0.58773 0.59787 0.67216 1.00000
  Y5 Y 0.01582 0.51582 0.50000 1.00000
  Y6 Y 0.48418 0.98418 0.50000 1.00000
  Y7 Y 0.40213 0.41227 0.32784 1.00000
  Y8 Y 0.92571 0.91557 0.32784 1.00000
  Y9 Y 0.84787 0.33773 0.17216 1.00000
  Y10 Y 0.32428 0.83443 0.17216 1.00000
  Y11 Y 0.23418 0.23418 1.00000 1.00000
  Y12 Y 0.76582 0.76582 0.00000 1.00000
  Bi1 Bi 0.99837 0.49837 0.99675 1.00000
  Bi2 Bi 0.41877 0.41877 0.83755 1.00000
  Bi3 Bi 0.83123 0.33123 0.66245 1.00000
  Bi4 Bi 0.25163 0.25163 0.50325 1.00000
  Bi5 Bi 0.74837 0.74837 0.49675 1.00000
  Bi6 Bi 0.66877 0.16877 0.33755 1.00000
  Bi7 Bi 0.58123 0.58123 0.16245 1.00000
  Bi8 Bi 0.50163 0.00163 0.00325 1.00000
  Se1 Se 0.91660 0.91660 0.83320 1.00000
  Se2 Se 0.33340 0.83340 0.66680 1.00000
  Se3 Se 0.16660 0.66660 0.33320 1.00000
  Se4 Se 0.08340 0.08340 0.16680 1.00000
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