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AgSeF3

Alexandria ALEX

Alex-ID: agm003733175 · Space group: P-1 (#2)

Basic Information

Formula
AgSeF3
Alex-ID
agm003733175
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.76
ų
Cell a
8.5481
Å
Cell b
6.3193
Å
Cell c
6.6751
Å
α angle
48.16
°
β angle
40.15
°
γ angle
51.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSeF3
Ag
2.00 · 20.0%
Se
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-1.4526
eV/atom
Corrected total energy
-35.7327
eV
Raw total energy
-35.7327
eV

Electronic Structure

Indirect band gap
1.6418
eV
Direct band gap
1.7146
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5668_spg2

Decomposition

Ag3SeF SeF4

Computed at

2022-04-15 20:51:08.508211

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: agm003733175).

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 agm003733175
data_agm003733175
_cell_length_a     8.54806
_cell_length_b     6.31926
_cell_length_c     6.67512
_cell_angle_alpha  48.15726
_cell_angle_beta   40.14831
_cell_angle_gamma  51.83464
_cell_volume       168.76010
_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 0.36736 0.30681 0.95360 1.00000
  Ag2 Ag 0.63264 0.69319 0.04641 1.00000
  Se1 Se 0.82970 0.90600 0.42898 1.00000
  Se2 Se 0.17030 0.09400 0.57102 1.00000
  F1 F 0.84796 0.32599 0.69020 1.00000
  F2 F 0.04958 0.79900 0.77252 1.00000
  F3 F 0.51372 0.23936 0.50713 1.00000
  F4 F 0.15204 0.67401 0.30980 1.00000
  F5 F 0.95042 0.20100 0.22747 1.00000
  F6 F 0.48628 0.76064 0.49287 1.00000
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