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AgOs

Alexandria ALEX

Alex-ID: agm004468898 · Space group: P4_2/mnm (#136)

Basic Information

Formula
AgOs
Alex-ID
agm004468898
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
195.88
ų
Cell a
8.7150
Å
Cell b
8.7150
Å
Cell c
2.5790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgOs
Ag
4.00 · 50.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3775
eV/atom
Formation energy
1.3775
eV/atom
Corrected total energy
-45.3040
eV
Raw total energy
-45.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
10.6659
Total magnetisation
-0.0058
μB

Additional Information

Prototype ID

AB_2163_spg136

Decomposition

Os Ag

Computed at

2022-05-29 10:13:22.139194

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: agm004468898).

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 agm004468898
data_agm004468898
_cell_length_a     8.71504
_cell_length_b     8.71504
_cell_length_c     2.57897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.87756
_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
  Ag1 Ag 0.29491 0.70509 0.00000 1.00000
  Ag2 Ag 0.79491 0.79491 0.50000 1.00000
  Ag3 Ag 0.20509 0.20509 0.50000 1.00000
  Ag4 Ag 0.70509 0.29491 0.00000 1.00000
  Os1 Os 0.40431 0.40431 0.00000 1.00000
  Os2 Os 0.90431 0.09569 0.50000 1.00000
  Os3 Os 0.09569 0.90431 0.50000 1.00000
  Os4 Os 0.59569 0.59569 0.00000 1.00000
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