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AgOs2F

Alexandria ALEX

Alex-ID: agm002824902 · Space group: I-42d (#122)

Basic Information

Formula
AgOs2F
Alex-ID
agm002824902
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
130.79
ų
Cell a
3.4995
Å
Cell b
3.4995
Å
Cell c
10.9628
Å
α angle
80.82
°
β angle
80.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgOs2F
Os
4.00 · 50.0%
Ag
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2757
eV/atom
Formation energy
0.6155
eV/atom
Corrected total energy
-48.5383
eV
Raw total energy
-48.5383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_430_spg122

Decomposition

AgOsF6 Ag Os

Computed at

2016-12-29 06:29:44

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: agm002824902).

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 agm002824902
data_agm002824902
_cell_length_a     3.49950
_cell_length_b     3.49950
_cell_length_c     10.96280
_cell_angle_alpha  80.81587
_cell_angle_beta   80.81587
_cell_angle_gamma  90.00000
_cell_volume       130.79091
_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 0.63356 0.12500 0.25000 1.00000
  Os2 Os 0.11644 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.36644 0.75000 1.00000
  Os4 Os 0.87500 0.88356 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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