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Y5InBi2

Alexandria ALEX

Alex-ID: agm003469554 · Space group: I4mm (#107)

Basic Information

Formula
Y5InBi2
Alex-ID
agm003469554
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
230.80
ų
Cell a
7.3818
Å
Cell b
7.3818
Å
Cell c
6.7178
Å
α angle
123.24
°
β angle
123.24
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5InBi2
Y
5.00 · 62.5%
In
1.00 · 12.5%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
-0.4050
eV/atom
Corrected total energy
-46.0868
eV
Raw total energy
-46.0868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.7847
Total magnetisation
1.6462
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Y5Bi3 Y10(InBi)3

Computed at

2022-03-24 15:12:58.907161

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: agm003469554).

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 agm003469554
data_agm003469554
_cell_length_a     7.38178
_cell_length_b     7.38180
_cell_length_c     6.71782
_cell_angle_alpha  123.23686
_cell_angle_beta   123.24010
_cell_angle_gamma  90.14996
_cell_volume       230.80321
_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 0.70988 0.23377 0.94350 1.00000
  Y2 Y 0.23383 0.23382 0.94247 1.00000
  Y3 Y 0.70912 0.70912 0.94351 1.00000
  Y4 Y 0.23357 0.70964 0.94305 1.00000
  Y5 Y 0.75570 0.75585 0.51222 1.00000
  In1 In 0.18843 0.18835 0.37667 1.00000
  Bi1 Bi 0.22355 0.72309 0.44629 1.00000
  Bi2 Bi 0.72292 0.22337 0.44630 1.00000
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