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Ag7(SeCl)2

Alexandria ALEX

Alex-ID: agm005569784 · Space group: C2/m (#12)

Basic Information

Formula
Ag7(SeCl)2
Alex-ID
agm005569784
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.50
ų
Cell a
6.1734
Å
Cell b
6.7066
Å
Cell c
6.1734
Å
α angle
80.16
°
β angle
95.63
°
γ angle
99.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7(SeCl)2
Ag
7.00 · 63.6%
Se
2.00 · 18.2%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.1408
eV/atom
Corrected total energy
-30.9959
eV
Raw total energy
-30.9959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_291_spg12

Decomposition

Ag2Se Ag AgCl

Computed at

2023-06-04 02:12:57.060697

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: agm005569784).

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 agm005569784
data_agm005569784
_cell_length_a     6.17342
_cell_length_b     6.70657
_cell_length_c     6.17341
_cell_angle_alpha  80.15877
_cell_angle_beta   95.63461
_cell_angle_gamma  99.84134
_cell_volume       247.50080
_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 0.05226 0.79674 0.59329 1.00000
  Ag2 Ag 0.40671 0.79674 0.94773 1.00000
  Ag3 Ag 0.44417 0.17296 0.55583 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  Ag5 Ag 0.55583 0.82704 0.44417 1.00000
  Ag6 Ag 0.59329 0.20326 0.05227 1.00000
  Ag7 Ag 0.94774 0.20326 0.40671 1.00000
  Se1 Se 0.79424 0.00001 0.79424 1.00000
  Se2 Se 0.20576 0.99999 0.20576 1.00000
  Cl1 Cl 0.29029 0.45694 0.70970 1.00000
  Cl2 Cl 0.70971 0.54306 0.29030 1.00000
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