Navigation

HEAS Data Platform · Materials Science Database

Ag2OsF6

Alexandria ALEX

Alex-ID: agm005640068 · Space group: Pnnm (#58)

Basic Information

Formula
Ag2OsF6
Alex-ID
agm005640068
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
338.76
ų
Cell a
6.2768
Å
Cell b
5.9071
Å
Cell c
9.1365
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2OsF6
Ag
4.00 · 22.2%
Os
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-1.6692
eV/atom
Corrected total energy
-80.9573
eV
Raw total energy
-80.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.5849
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

AgOsF6 Ag

Computed at

2023-07-07 03:58:39.663995

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: agm005640068).

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 agm005640068
data_agm005640068
_cell_length_a     6.27676
_cell_length_b     5.90706
_cell_length_c     9.13653
_cell_angle_alpha  89.99999
_cell_angle_beta   90.04810
_cell_angle_gamma  90.00000
_cell_volume       338.75663
_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 0.99979 0.49973 0.79750 1.00000
  Ag2 Ag 0.50021 0.99973 0.70250 1.00000
  Ag3 Ag 0.49979 0.00027 0.29750 1.00000
  Ag4 Ag 0.00021 0.50027 0.20250 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  F1 F 0.86497 0.81348 0.34771 1.00000
  F2 F 0.86506 0.81296 0.65201 1.00000
  F3 F 0.77407 0.67114 0.99986 1.00000
  F4 F 0.72593 0.17114 0.50014 1.00000
  F5 F 0.63494 0.31296 0.84799 1.00000
  F6 F 0.63503 0.31348 0.15229 1.00000
  F7 F 0.13503 0.18652 0.65229 1.00000
  F8 F 0.13494 0.18704 0.34799 1.00000
  F9 F 0.22593 0.32886 0.00014 1.00000
  F10 F 0.27407 0.82886 0.49986 1.00000
  F11 F 0.36506 0.68704 0.15201 1.00000
  F12 F 0.36497 0.68652 0.84771 1.00000
Get direct link