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Y(Al5Os)2

Alexandria ALEX

Alex-ID: agm017937635 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y(Al5Os)2
Alex-ID
agm017937635
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
427.71
ų
Cell a
6.8554
Å
Cell b
6.8554
Å
Cell c
9.1604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Al5Os)2
Y
2.00 · 7.7%
Al
20.00 · 76.9%
Os
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4636
eV/atom
Corrected total energy
-144.8099
eV
Raw total energy
-144.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.7701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Y(Al5Os)2

Computed at

2024-10-26 08:23:40.353273

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: agm017937635).

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 agm017937635
data_agm017937635
_cell_length_a     6.85535
_cell_length_b     6.85535
_cell_length_c     9.16035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.52715
_cell_volume       427.70834
_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 0.87043 0.12957 0.25000 1.00000
  Y2 Y 0.12957 0.87043 0.75000 1.00000
  Al1 Al 0.62316 0.37684 0.04682 1.00000
  Al2 Al 0.37684 0.62316 0.95318 1.00000
  Al3 Al 0.37684 0.62316 0.54682 1.00000
  Al4 Al 0.62316 0.37684 0.45318 1.00000
  Al5 Al 0.22354 0.22354 0.00000 1.00000
  Al6 Al 0.77646 0.77646 0.00000 1.00000
  Al7 Al 0.77646 0.77646 0.50000 1.00000
  Al8 Al 0.22354 0.22354 0.50000 1.00000
  Al9 Al 0.84374 0.15626 0.60108 1.00000
  Al10 Al 0.15626 0.84374 0.39892 1.00000
  Al11 Al 0.15626 0.84374 0.10108 1.00000
  Al12 Al 0.84374 0.15626 0.89892 1.00000
  Al13 Al 0.85364 0.58531 0.25000 1.00000
  Al14 Al 0.14636 0.41469 0.75000 1.00000
  Al15 Al 0.41469 0.14636 0.25000 1.00000
  Al16 Al 0.58531 0.85364 0.75000 1.00000
  Al17 Al 0.21732 0.48106 0.25000 1.00000
  Al18 Al 0.78268 0.51894 0.75000 1.00000
  Al19 Al 0.51894 0.78268 0.25000 1.00000
  Al20 Al 0.48106 0.21732 0.75000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
  Os4 Os 0.50000 0.00000 0.00000 1.00000
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