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Ag5Se2F

Alexandria ALEX

Alex-ID: agm005876478 · Space group: Cm (#8)

Basic Information

Formula
Ag5Se2F
Alex-ID
agm005876478
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.07
ų
Cell a
3.9471
Å
Cell b
6.4882
Å
Cell c
6.4871
Å
α angle
89.23
°
β angle
75.85
°
γ angle
75.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Se2F
Ag
5.00 · 62.5%
Se
2.00 · 25.0%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-25.1885
eV
Raw total energy
-25.1885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
1.6709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1096_spg71

Decomposition

Ag3SeF Ag2Se

Computed at

2023-08-24 22:28:04

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: agm005876478).

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 agm005876478
data_agm005876478
_cell_length_a     3.94708
_cell_length_b     6.48819
_cell_length_c     6.48710
_cell_angle_alpha  89.22718
_cell_angle_beta   75.85176
_cell_angle_gamma  75.92162
_cell_volume       156.06613
_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 0.58194 0.32887 0.32879 1.00000
  Ag2 Ag 0.95464 0.32313 0.70011 1.00000
  Ag3 Ag 0.95517 0.70045 0.32322 1.00000
  Ag4 Ag 0.31330 0.66742 0.66774 1.00000
  Ag5 Ag 0.81847 0.98176 0.98161 1.00000
  Se1 Se 0.60028 0.60778 0.02620 1.00000
  Se2 Se 0.59934 0.02634 0.60784 1.00000
  F1 F 0.17687 0.14125 0.14150 1.00000
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