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Y4AgOs

Alexandria ALEX

Alex-ID: agm069303704 · Space group: P4/mcc (#124)

Basic Information

Formula
Y4AgOs
Alex-ID
agm069303704
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
321.43
ų
Cell a
7.1234
Å
Cell b
7.1234
Å
Cell c
6.3343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4AgOs
Y
8.00 · 66.7%
Ag
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-82.7012
eV
Raw total energy
-82.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.3604
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC4_304_spg124

Decomposition

Y3Os YAg

Computed at

2025-01-01 11:20:48

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: agm069303704).

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 agm069303704
data_agm069303704
_cell_length_a     7.12344
_cell_length_b     7.12344
_cell_length_c     6.33434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.42585
_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 0.30776 0.84565 0.00000 1.00000
  Y2 Y 0.69224 0.15435 0.00000 1.00000
  Y3 Y 0.15435 0.30776 0.00000 1.00000
  Y4 Y 0.84565 0.69224 0.00000 1.00000
  Y5 Y 0.69224 0.84565 0.50000 1.00000
  Y6 Y 0.30776 0.15435 0.50000 1.00000
  Y7 Y 0.84565 0.30776 0.50000 1.00000
  Y8 Y 0.15435 0.69224 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.75000 1.00000
  Ag2 Ag 0.50000 0.50000 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.75000 1.00000
  Os2 Os 0.00000 0.00000 0.25000 1.00000
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