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Mg2Ag5Cl12

Alexandria ALEX

Alex-ID: agm005647262 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ag5Cl12
Alex-ID
agm005647262
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.79
ų
Cell a
7.1641
Å
Cell b
7.9886
Å
Cell c
9.4307
Å
α angle
100.67
°
β angle
89.99
°
γ angle
116.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ag5Cl12
Mg
2.00 · 10.5%
Ag
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.1958
eV/atom
Corrected total energy
-55.2122
eV
Raw total energy
-55.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1745
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B5C12_45_spg12

Decomposition

AgCl2 Ag3Cl4 MgCl2

Computed at

2023-06-27 12:59:21.550412

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: agm005647262).

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 agm005647262
data_agm005647262
_cell_length_a     7.16412
_cell_length_b     7.98859
_cell_length_c     9.43074
_cell_angle_alpha  100.67205
_cell_angle_beta   89.98789
_cell_angle_gamma  116.68267
_cell_volume       471.79472
_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
  Mg1 Mg 0.76181 0.99943 0.99990 1.00000
  Mg2 Mg 0.23819 0.00057 0.00010 1.00000
  Ag1 Ag 0.35656 0.71400 0.66280 1.00000
  Ag2 Ag 0.29166 0.58305 0.26719 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.70834 0.41695 0.73281 1.00000
  Ag5 Ag 0.64344 0.28600 0.33720 1.00000
  Cl1 Cl 0.94960 0.89915 0.15321 1.00000
  Cl2 Cl 0.08404 0.65126 0.83740 1.00000
  Cl3 Cl 0.56636 0.65094 0.83708 1.00000
  Cl4 Cl 0.13338 0.74903 0.47642 1.00000
  Cl5 Cl 0.61499 0.74937 0.47644 1.00000
  Cl6 Cl 0.54805 0.09576 0.85098 1.00000
  Cl7 Cl 0.45195 0.90424 0.14902 1.00000
  Cl8 Cl 0.86662 0.25097 0.52358 1.00000
  Cl9 Cl 0.38501 0.25063 0.52356 1.00000
  Cl10 Cl 0.91596 0.34874 0.16260 1.00000
  Cl11 Cl 0.43364 0.34906 0.16292 1.00000
  Cl12 Cl 0.05040 0.10085 0.84679 1.00000
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