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Ag2Os(ClF2)2

Alexandria ALEX

Alex-ID: agm004565652 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Os(ClF2)2
Alex-ID
agm004565652
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.93
ų
Cell a
5.0705
Å
Cell b
6.4442
Å
Cell c
6.4442
Å
α angle
52.65
°
β angle
104.28
°
γ angle
104.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Os(ClF2)2
Ag
2.00 · 22.2%
Os
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-1.3681
eV/atom
Corrected total energy
-37.4349
eV
Raw total energy
-37.4349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
4.6336
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB2C2D4_203_spg12

Decomposition

Ag3OsCl8 Ag3Os(ClF3)2 AgOsF6 Os

Computed at

2022-06-19 13:45:21.064303

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: agm004565652).

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 agm004565652
data_agm004565652
_cell_length_a     5.07055
_cell_length_b     6.44420
_cell_length_c     6.44420
_cell_angle_alpha  52.65344
_cell_angle_beta   104.28386
_cell_angle_gamma  104.28386
_cell_volume       160.93029
_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 0.19709 0.64013 0.64013 1.00000
  Ag2 Ag 0.80291 0.35987 0.35987 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.36392 0.17719 0.17719 1.00000
  Cl2 Cl 0.63608 0.82281 0.82281 1.00000
  F1 F 0.23236 0.68602 0.18770 1.00000
  F2 F 0.76764 0.81230 0.31398 1.00000
  F3 F 0.76764 0.31398 0.81230 1.00000
  F4 F 0.23236 0.18770 0.68602 1.00000
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