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Ca2Ag5Cl12

Alexandria ALEX

Alex-ID: agm005647310 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ag5Cl12
Alex-ID
agm005647310
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.36
ų
Cell a
7.6182
Å
Cell b
8.0266
Å
Cell c
9.8214
Å
α angle
99.94
°
β angle
90.00
°
γ angle
118.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ag5Cl12
Ca
2.00 · 10.5%
Ag
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-1.3565
eV/atom
Corrected total energy
-59.0792
eV
Raw total energy
-59.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.0154
Total magnetisation
1.4672
μB

Additional Information

Prototype ID

A2B5C12_100_spg12

Decomposition

AgCl2 Ag3Cl4 CaCl2

Computed at

2023-06-23 04:17:05.348800

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: agm005647310).

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 agm005647310
data_agm005647310
_cell_length_a     7.61817
_cell_length_b     8.02655
_cell_length_c     9.82139
_cell_angle_alpha  99.94026
_cell_angle_beta   90.00001
_cell_angle_gamma  118.33074
_cell_volume       518.35712
_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
  Ca1 Ca 0.74918 0.00000 0.00000 1.00000
  Ca2 Ca 0.25082 1.00000 1.00000 1.00000
  Ag1 Ag 0.25851 0.51702 0.49963 1.00000
  Ag2 Ag 0.25310 0.50621 0.00276 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.74690 0.49379 0.99724 1.00000
  Ag5 Ag 0.74149 0.48298 0.50037 1.00000
  Cl1 Cl 0.95469 0.90939 0.17134 1.00000
  Cl2 Cl 0.05361 0.60878 0.85797 1.00000
  Cl3 Cl 0.55517 0.60878 0.85797 1.00000
  Cl4 Cl 0.10564 0.74046 0.50104 1.00000
  Cl5 Cl 0.63482 0.74046 0.50104 1.00000
  Cl6 Cl 0.54891 0.09783 0.83429 1.00000
  Cl7 Cl 0.45109 0.90217 0.16571 1.00000
  Cl8 Cl 0.89436 0.25954 0.49896 1.00000
  Cl9 Cl 0.36518 0.25954 0.49896 1.00000
  Cl10 Cl 0.94639 0.39122 0.14203 1.00000
  Cl11 Cl 0.44483 0.39122 0.14203 1.00000
  Cl12 Cl 0.04531 0.09061 0.82866 1.00000
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