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Ag6Se2ClF

Alexandria ALEX

Alex-ID: agm004956699 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ag6Se2ClF
Alex-ID
agm004956699
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
217.09
ų
Cell a
6.6856
Å
Cell b
6.6851
Å
Cell c
6.8105
Å
α angle
60.58
°
β angle
60.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6Se2ClF
Ag
6.00 · 60.0%
Se
2.00 · 20.0%
Cl
1.00 · 10.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.4156
eV/atom
Corrected total energy
-30.9186
eV
Raw total energy
-30.9186
eV

Electronic Structure

Indirect band gap
0.5382
eV
Direct band gap
0.8640
eV
DOS at Fermi level
-0.1657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

Ag3SeF Ag2Se AgCl

Computed at

2022-07-23 08:11:14.896442

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: agm004956699).

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 agm004956699
data_agm004956699
_cell_length_a     6.68563
_cell_length_b     6.68515
_cell_length_c     6.81048
_cell_angle_alpha  60.58286
_cell_angle_beta   60.58596
_cell_angle_gamma  59.98488
_cell_volume       217.09297
_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 0.61425 0.13569 0.29073 1.00000
  Ag2 Ag 0.13575 0.95928 0.29063 1.00000
  Ag3 Ag 0.95902 0.61429 0.29135 1.00000
  Ag4 Ag 0.35099 0.73717 0.67543 1.00000
  Ag5 Ag 0.73717 0.23615 0.67567 1.00000
  Ag6 Ag 0.23629 0.35092 0.67551 1.00000
  Se1 Se 0.55639 0.55622 0.33106 1.00000
  Se2 Se 0.02724 0.02704 0.91848 1.00000
  Cl1 Cl 0.76852 0.76862 0.69453 1.00000
  F1 F 0.27596 0.27622 0.17182 1.00000
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