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AgOsF6

Alexandria ALEX

Alex-ID: agm079249799 · Space group: P1 (#1)

Basic Information

Formula
AgOsF6
Alex-ID
agm079249799
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.07
ų
Cell a
5.5685
Å
Cell b
5.8798
Å
Cell c
6.2247
Å
α angle
69.96
°
β angle
61.39
°
γ angle
58.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgOsF6
Ag
1.00 · 12.5%
Os
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.9482
eV/atom
Corrected total energy
-38.1901
eV
Raw total energy
-38.1901
eV

Electronic Structure

Indirect band gap
1.1110
eV
Direct band gap
1.1570
eV
DOS at Fermi level
-0.0080
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

AgOsF6

Computed at

2025-07-01 20:55:03

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: agm079249799).

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 agm079249799
data_agm079249799
_cell_length_a     5.56850
_cell_length_b     5.87979
_cell_length_c     6.22474
_cell_angle_alpha  69.96394
_cell_angle_beta   61.39072
_cell_angle_gamma  58.28226
_cell_volume       151.07044
_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 0.62866 0.43005 0.58152 1.00000
  Os1 Os 0.79825 0.69256 0.95304 1.00000
  F1 F 0.91310 0.97345 0.73835 1.00000
  F2 F 0.41051 0.89207 0.92922 1.00000
  F3 F 0.65245 0.84125 0.24518 1.00000
  F4 F 0.95271 0.52513 0.66702 1.00000
  F5 F 0.20103 0.48781 0.96436 1.00000
  F6 F 0.69329 0.40769 0.17132 1.00000
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