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Mg2Ag2Cl7

Alexandria ALEX

Alex-ID: agm005572452 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Mg2Ag2Cl7
Alex-ID
agm005572452
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
514.72
ų
Cell a
8.9956
Å
Cell b
8.9956
Å
Cell c
8.9956
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ag2Cl7
Mg
4.00 · 18.2%
Ag
4.00 · 18.2%
Cl
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-1.4294
eV/atom
Corrected total energy
-66.7830
eV
Raw total energy
-66.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8670
Total magnetisation
1.5693
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

AgCl2 Ag3Cl4 MgCl2

Computed at

2023-06-04 17:31:20.599214

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: agm005572452).

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 agm005572452
data_agm005572452
_cell_length_a     8.99558
_cell_length_b     8.99558
_cell_length_c     8.99558
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       514.72142
_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 0.62500 0.12500 0.12500 1.00000
  Mg2 Mg 0.12500 0.62500 0.12500 1.00000
  Mg3 Mg 0.12500 0.12500 0.62500 1.00000
  Mg4 Mg 0.12500 0.12500 0.12500 1.00000
  Ag1 Ag 0.62500 0.62500 0.62500 1.00000
  Ag2 Ag 0.62500 0.62500 0.12500 1.00000
  Ag3 Ag 0.62500 0.12500 0.62500 1.00000
  Ag4 Ag 0.12500 0.62500 0.62500 1.00000
  Cl1 Cl 0.20743 0.20743 0.79257 1.00000
  Cl2 Cl 0.20743 0.79257 0.20743 1.00000
  Cl3 Cl 0.45743 0.04257 0.45743 1.00000
  Cl4 Cl 0.45743 0.45743 0.04257 1.00000
  Cl5 Cl 0.75000 0.75000 0.75000 1.00000
  Cl6 Cl 0.79257 0.20743 0.20743 1.00000
  Cl7 Cl 0.45743 0.04257 0.04257 1.00000
  Cl8 Cl 0.04257 0.45743 0.45743 1.00000
  Cl9 Cl 0.04257 0.04257 0.45743 1.00000
  Cl10 Cl 0.04257 0.45743 0.04257 1.00000
  Cl11 Cl 0.20743 0.79257 0.79257 1.00000
  Cl12 Cl 0.50000 0.50000 0.50000 1.00000
  Cl13 Cl 0.79257 0.20743 0.79257 1.00000
  Cl14 Cl 0.79257 0.79257 0.20743 1.00000
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