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Y6BiOs2

Alexandria ALEX

Alex-ID: agm005808288 · Space group: Immm (#71)

Basic Information

Formula
Y6BiOs2
Alex-ID
agm005808288
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
487.70
ų
Cell a
8.5982
Å
Cell b
8.5982
Å
Cell c
8.5982
Å
α angle
105.72
°
β angle
112.06
°
γ angle
110.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6BiOs2
Y
12.00 · 66.7%
Bi
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.3602
eV/atom
Corrected total energy
-136.7211
eV
Raw total energy
-136.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
18.0437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Y5Bi2Os Y5Os2 YOs2

Computed at

2023-07-10 14:47:53.929119

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: agm005808288).

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 agm005808288
data_agm005808288
_cell_length_a     8.59825
_cell_length_b     8.59825
_cell_length_c     8.59825
_cell_angle_alpha  105.71550
_cell_angle_beta   112.05665
_cell_angle_gamma  110.70864
_cell_volume       487.70102
_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 0.53663 0.81662 0.72002 1.00000
  Y2 Y 0.46337 0.18338 0.27998 1.00000
  Y3 Y 0.09660 0.81662 0.27998 1.00000
  Y4 Y 0.90340 0.18338 0.72002 1.00000
  Y5 Y 0.78490 0.02596 0.24106 1.00000
  Y6 Y 0.21510 0.97404 0.75894 1.00000
  Y7 Y 0.21510 0.45617 0.24106 1.00000
  Y8 Y 0.78490 0.54383 0.75894 1.00000
  Y9 Y 0.68528 0.33038 0.01565 1.00000
  Y10 Y 0.31472 0.66962 0.98435 1.00000
  Y11 Y 0.31472 0.33038 0.64510 1.00000
  Y12 Y 0.68528 0.66962 0.35490 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.11935 0.61935 1.00000
  Os2 Os 0.50000 0.88065 0.38065 1.00000
  Os3 Os 0.66440 0.66440 0.00000 1.00000
  Os4 Os 0.33560 0.33560 1.00000 1.00000
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