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Y6Cd5Os

Alexandria ALEX

Alex-ID: agm062201969 · Space group: Immm (#71)

Basic Information

Formula
Y6Cd5Os
Alex-ID
agm062201969
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.30
ų
Cell a
8.9852
Å
Cell b
8.9852
Å
Cell c
8.9852
Å
α angle
146.60
°
β angle
130.36
°
γ angle
61.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Cd5Os
Y
6.00 · 50.0%
Cd
5.00 · 41.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-58.8115
eV
Raw total energy
-58.8115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
7.6339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Y6Cd5Os

Computed at

2024-10-02 12:14:18.509392

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: agm062201969).

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 agm062201969
data_agm062201969
_cell_length_a     8.98522
_cell_length_b     8.98522
_cell_length_c     8.98522
_cell_angle_alpha  146.60353
_cell_angle_beta   130.36216
_cell_angle_gamma  61.15128
_cell_volume       301.30326
_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 0.61320 0.84561 0.76759 1.00000
  Y2 Y 0.07802 0.84561 0.23241 1.00000
  Y3 Y 0.77800 0.50000 0.27800 1.00000
  Y4 Y 0.22200 0.50000 0.72200 1.00000
  Y5 Y 0.92198 0.15439 0.76759 1.00000
  Y6 Y 0.38680 0.15439 0.23241 1.00000
  Cd1 Cd 0.18391 0.68391 0.50000 1.00000
  Cd2 Cd 0.33278 0.33278 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.66722 0.66722 0.00000 1.00000
  Cd5 Cd 0.81609 0.31609 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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