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Ag(OsCl4)2

Alexandria ALEX

Alex-ID: agm005999312 · Space group: P-1 (#2)

Basic Information

Formula
Ag(OsCl4)2
Alex-ID
agm005999312
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.95
ų
Cell a
4.8064
Å
Cell b
7.8910
Å
Cell c
9.8367
Å
α angle
121.38
°
β angle
78.64
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(OsCl4)2
Os
2.00 · 18.2%
Ag
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.6489
eV/atom
Corrected total energy
-42.4793
eV
Raw total energy
-42.4793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
5.4571
Total magnetisation
3.7099
μB

Additional Information

Prototype ID

AB2C8_1359_spg12

Decomposition

AgOsCl6 OsCl4 Os

Computed at

2023-10-10 11:08:16.575629

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: agm005999312).

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 agm005999312
data_agm005999312
_cell_length_a     4.80637
_cell_length_b     7.89098
_cell_length_c     9.83670
_cell_angle_alpha  121.38259
_cell_angle_beta   78.63946
_cell_angle_gamma  104.85154
_cell_volume       306.94539
_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 0.28432 0.41685 0.82426 1.00000
  Os2 Os 0.71569 0.58314 0.17570 1.00000
  Ag1 Ag 0.99999 0.99999 0.00000 1.00000
  Cl1 Cl 0.22426 0.55154 0.11700 1.00000
  Cl2 Cl 0.77574 0.44845 0.88298 1.00000
  Cl3 Cl 0.82973 0.91452 0.22283 1.00000
  Cl4 Cl 0.33764 0.29586 0.55798 1.00000
  Cl5 Cl 0.40983 0.74667 0.87032 1.00000
  Cl6 Cl 0.17025 0.08548 0.77719 1.00000
  Cl7 Cl 0.66237 0.70416 0.44199 1.00000
  Cl8 Cl 0.59018 0.25334 0.12965 1.00000
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