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Ag6SeF5

Alexandria ALEX

Alex-ID: agm006135035 · Space group: C2/m (#12)

Basic Information

Formula
Ag6SeF5
Alex-ID
agm006135035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.54
ų
Cell a
5.6155
Å
Cell b
6.8957
Å
Cell c
6.7064
Å
α angle
107.57
°
β angle
99.10
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6SeF5
Se
1.00 · 8.3%
Ag
6.00 · 50.0%
F
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.0257
eV/atom
Corrected total energy
-40.0087
eV
Raw total energy
-40.0087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ag2F Ag SeF4

Computed at

2023-08-26 16:38:22.372668

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: agm006135035).

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 agm006135035
data_agm006135035
_cell_length_a     5.61551
_cell_length_b     6.89567
_cell_length_c     6.70636
_cell_angle_alpha  107.57406
_cell_angle_beta   99.09810
_cell_angle_gamma  120.44992
_cell_volume       197.53514
_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
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.17652 0.41079 0.33587 1.00000
  Ag2 Ag 0.15935 0.92508 0.33587 1.00000
  Ag3 Ag 0.53612 0.23645 1.00000 1.00000
  Ag4 Ag 0.46388 0.76355 0.00000 1.00000
  Ag5 Ag 0.84065 0.07492 0.66413 1.00000
  Ag6 Ag 0.82348 0.58921 0.66413 1.00000
  F1 F 0.29350 0.79350 0.58700 1.00000
  F2 F 0.65481 0.65481 0.30962 1.00000
  F3 F 0.00000 0.50000 0.00000 1.00000
  F4 F 0.34519 0.34519 0.69038 1.00000
  F5 F 0.70650 0.20650 0.41300 1.00000
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