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Ag3Cl

Alexandria ALEX

Alex-ID: agm005497013 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ag3Cl
Alex-ID
agm005497013
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
159.50
ų
Cell a
6.2318
Å
Cell b
6.2318
Å
Cell c
4.7425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Cl
Ag
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
-0.0876
eV/atom
Corrected total energy
-20.3157
eV
Raw total energy
-20.3157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0729
eV
DOS at Fermi level
0.9664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1319_spg194

Decomposition

AgCl Ag

Computed at

2023-03-18 17:46:22.432984

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: agm005497013).

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 agm005497013
data_agm005497013
_cell_length_a     6.23183
_cell_length_b     6.23183
_cell_length_c     4.74255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.50479
_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 0.84486 0.68971 0.25000 1.00000
  Ag2 Ag 0.31029 0.15514 0.25000 1.00000
  Ag3 Ag 0.84486 0.15514 0.25000 1.00000
  Ag4 Ag 0.15514 0.31029 0.75000 1.00000
  Ag5 Ag 0.68971 0.84486 0.75000 1.00000
  Ag6 Ag 0.15514 0.84486 0.75000 1.00000
  Cl1 Cl 0.33333 0.66667 0.25000 1.00000
  Cl2 Cl 0.66667 0.33333 0.75000 1.00000
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