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Y4SbOs

Alexandria ALEX

Alex-ID: agm005804119 · Space group: C2/c (#15)

Basic Information

Formula
Y4SbOs
Alex-ID
agm005804119
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
336.24
ų
Cell a
6.1962
Å
Cell b
8.0756
Å
Cell c
8.0756
Å
α angle
112.18
°
β angle
104.17
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4SbOs
Y
8.00 · 66.7%
Sb
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.5492
eV/atom
Corrected total energy
-88.9997
eV
Raw total energy
-88.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
9.8205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Y5Sb2Os Y3Os

Computed at

2023-07-31 15:07:24.642762

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: agm005804119).

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 agm005804119
data_agm005804119
_cell_length_a     6.19621
_cell_length_b     8.07556
_cell_length_c     8.07555
_cell_angle_alpha  112.17618
_cell_angle_beta   104.17116
_cell_angle_gamma  104.17115
_cell_volume       336.24177
_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 0.82973 0.65072 0.78857 1.00000
  Y2 Y 0.07353 0.94138 0.28150 1.00000
  Y3 Y 0.67027 0.21143 0.34928 1.00000
  Y4 Y 0.42647 0.71850 0.05862 1.00000
  Y5 Y 0.57353 0.28150 0.94138 1.00000
  Y6 Y 0.32973 0.78857 0.65072 1.00000
  Y7 Y 0.92647 0.05862 0.71850 1.00000
  Y8 Y 0.17027 0.34928 0.21143 1.00000
  Sb1 Sb 0.75000 0.62814 0.37186 1.00000
  Sb2 Sb 0.25000 0.37186 0.62814 1.00000
  Os1 Os 0.25000 0.00020 0.99980 1.00000
  Os2 Os 0.75000 0.99980 0.00020 1.00000
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