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Ag4SeClF2

Alexandria ALEX

Alex-ID: agm004869005 · Space group: Imma (#74)

Basic Information

Formula
Ag4SeClF2
Alex-ID
agm004869005
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
323.45
ų
Cell a
8.1179
Å
Cell b
8.1179
Å
Cell c
6.8877
Å
α angle
115.09
°
β angle
115.09
°
γ angle
103.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4SeClF2
Ag
8.00 · 50.0%
Se
2.00 · 12.5%
Cl
2.00 · 12.5%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.7735
eV/atom
Corrected total energy
-50.3575
eV
Raw total energy
-50.3575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
7.9229
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ag3SeF AgCl SeF4 Ag

Computed at

2023-01-21 23:29:24.692988

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: agm004869005).

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 agm004869005
data_agm004869005
_cell_length_a     8.11790
_cell_length_b     8.11794
_cell_length_c     6.88767
_cell_angle_alpha  115.09114
_cell_angle_beta   115.09056
_cell_angle_gamma  103.07519
_cell_volume       323.45490
_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 0.26780 0.77539 0.02154 1.00000
  Ag2 Ag 0.72461 0.23221 0.47844 1.00000
  Ag3 Ag 0.27537 0.76776 0.52153 1.00000
  Ag4 Ag 0.73224 0.22463 0.97849 1.00000
  Ag5 Ag 0.78883 0.71122 0.02790 1.00000
  Ag6 Ag 0.78877 0.71118 0.47210 1.00000
  Ag7 Ag 0.21123 0.28882 0.52789 1.00000
  Ag8 Ag 0.21117 0.28878 0.97211 1.00000
  Se1 Se 1.00000 0.50000 0.00002 1.00000
  Se2 Se 0.99999 0.50000 0.49998 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.99999 0.00000 1.00000 1.00000
  F1 F 0.50000 1.00000 0.00001 1.00000
  F2 F 0.50000 1.00000 0.49998 1.00000
  F3 F 1.00000 0.00000 0.50000 1.00000
  F4 F 0.50000 0.50001 0.00001 1.00000
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