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Ag2SeF

Alexandria ALEX

Alex-ID: agm005698906 · Space group: Pc (#7)

Basic Information

Formula
Ag2SeF
Alex-ID
agm005698906
Elements
3
Sites
8
Space group
Pc (#7)
Crystal system
monoclinic
Volume
154.16
ų
Cell a
5.0118
Å
Cell b
3.6006
Å
Cell c
8.8408
Å
α angle
89.99
°
β angle
90.00
°
γ angle
75.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SeF
Ag
4.00 · 50.0%
Se
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.5981
eV/atom
Corrected total energy
-26.0122
eV
Raw total energy
-26.0122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9166_spg7

Decomposition

Ag3SeF Ag2Se SeF4

Computed at

2023-07-14 15:53:05.911033

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: agm005698906).

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 agm005698906
data_agm005698906
_cell_length_a     5.01177
_cell_length_b     3.60064
_cell_length_c     8.84077
_cell_angle_alpha  89.99233
_cell_angle_beta   90.00015
_cell_angle_gamma  75.07900
_cell_volume       154.15758
_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 0.31636 0.42584 0.74760 1.00000
  Ag2 Ag 0.41849 0.68420 0.24156 1.00000
  Ag3 Ag 0.91843 0.18470 0.54236 1.00000
  Ag4 Ag 0.81635 0.92580 0.03638 1.00000
  Se1 Se 0.74471 0.76060 0.73883 1.00000
  Se2 Se 0.24473 0.26054 0.04514 1.00000
  F1 F 0.71646 0.06230 0.31342 1.00000
  F2 F 0.21661 0.56277 0.47084 1.00000
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