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Ag2Os

Alexandria ALEX

Alex-ID: agm005509257 · Space group: Imma (#74)

Basic Information

Formula
Ag2Os
Alex-ID
agm005509257
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
220.27
ų
Cell a
2.6212
Å
Cell b
4.3280
Å
Cell c
19.4162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Os
Os
4.00 · 33.3%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.9911
eV/atom
Formation energy
0.9911
eV/atom
Corrected total energy
-55.8354
eV
Raw total energy
-55.8354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
13.0423
Total magnetisation
1.6732
μB

Additional Information

Prototype ID

AB2_1941_spg74

Decomposition

Os Ag

Computed at

2023-03-15 11:08:03

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: agm005509257).

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 agm005509257
data_agm005509257
_cell_length_a     2.62122
_cell_length_b     4.32803
_cell_length_c     19.41618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.27153
_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
  Os1 Os 0.00000 0.25000 0.61099 1.00000
  Os2 Os 0.00000 0.75000 0.38901 1.00000
  Os3 Os 0.50000 0.25000 0.88901 1.00000
  Os4 Os 0.50000 0.75000 0.11099 1.00000
  Ag1 Ag 0.00000 0.25000 0.04034 1.00000
  Ag2 Ag 0.00000 0.25000 0.18410 1.00000
  Ag3 Ag 0.00000 0.75000 0.81590 1.00000
  Ag4 Ag 0.00000 0.75000 0.95966 1.00000
  Ag5 Ag 0.50000 0.25000 0.31590 1.00000
  Ag6 Ag 0.50000 0.25000 0.45966 1.00000
  Ag7 Ag 0.50000 0.75000 0.54034 1.00000
  Ag8 Ag 0.50000 0.75000 0.68410 1.00000
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