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AgOs2

Alexandria ALEX

Alex-ID: agm005459883 · Space group: C2/m (#12)

Basic Information

Formula
AgOs2
Alex-ID
agm005459883
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.02
ų
Cell a
5.4021
Å
Cell b
5.4021
Å
Cell c
6.5903
Å
α angle
75.95
°
β angle
75.95
°
γ angle
29.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgOs2
Ag
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5439
eV/atom
Formation energy
0.5439
eV/atom
Corrected total energy
-47.3578
eV
Raw total energy
-47.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
3.5907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Os Ag

Computed at

2023-03-18 03:40:17.232393

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: agm005459883).

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 agm005459883
data_agm005459883
_cell_length_a     5.40210
_cell_length_b     5.40210
_cell_length_c     6.59034
_cell_angle_alpha  75.94728
_cell_angle_beta   75.94728
_cell_angle_gamma  29.97905
_cell_volume       93.01534
_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 0.98445 0.98445 0.79999 1.00000
  Ag2 Ag 0.01555 0.01555 0.20001 1.00000
  Os1 Os 0.34489 0.34489 0.54357 1.00000
  Os2 Os 0.71274 0.71274 0.85750 1.00000
  Os3 Os 0.28726 0.28726 0.14250 1.00000
  Os4 Os 0.65511 0.65511 0.45643 1.00000
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