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Al2Ag5Cl12

Alexandria ALEX

Alex-ID: agm005652844 · Space group: C2/m (#12)

Basic Information

Formula
Al2Ag5Cl12
Alex-ID
agm005652844
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.21
ų
Cell a
7.0799
Å
Cell b
9.4205
Å
Cell c
8.4162
Å
α angle
109.32
°
β angle
114.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ag5Cl12
Al
2.00 · 10.5%
Ag
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-1.2054
eV/atom
Corrected total energy
-59.6956
eV
Raw total energy
-59.6956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_70_spg12

Decomposition

AlAgCl4 Ag3Cl4

Computed at

2023-06-23 02:21:35.163711

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: agm005652844).

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 agm005652844
data_agm005652844
_cell_length_a     7.07992
_cell_length_b     9.42051
_cell_length_c     8.41624
_cell_angle_alpha  109.31722
_cell_angle_beta   114.87313
_cell_angle_gamma  90.00000
_cell_volume       474.20559
_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
  Al1 Al 0.24413 0.00000 0.00000 1.00000
  Al2 Al 0.75587 1.00000 1.00000 1.00000
  Ag1 Ag 0.73102 0.44765 0.46203 1.00000
  Ag2 Ag 0.63441 0.76726 0.26881 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.36559 0.23274 0.73119 1.00000
  Ag5 Ag 0.26898 0.55235 0.53797 1.00000
  Cl1 Cl 0.94009 0.81318 0.88018 1.00000
  Cl2 Cl 0.89350 0.96339 0.27343 1.00000
  Cl3 Cl 0.37993 0.96339 0.27343 1.00000
  Cl4 Cl 0.89649 0.57152 0.29018 1.00000
  Cl5 Cl 0.39369 0.57152 0.29018 1.00000
  Cl6 Cl 0.55710 0.18602 0.11420 1.00000
  Cl7 Cl 0.44290 0.81398 0.88580 1.00000
  Cl8 Cl 0.10351 0.42848 0.70982 1.00000
  Cl9 Cl 0.60631 0.42848 0.70982 1.00000
  Cl10 Cl 0.10650 0.03661 0.72657 1.00000
  Cl11 Cl 0.62007 0.03661 0.72657 1.00000
  Cl12 Cl 0.05991 0.18682 0.11982 1.00000
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