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Mn3(AgCl4)2

Alexandria ALEX

Alex-ID: agm005605765 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(AgCl4)2
Alex-ID
agm005605765
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.89
ų
Cell a
6.5514
Å
Cell b
7.5045
Å
Cell c
7.5045
Å
α angle
59.74
°
β angle
81.38
°
γ angle
81.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(AgCl4)2
Mn
3.00 · 23.1%
Ag
2.00 · 15.4%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.2423
eV/atom
Corrected total energy
-59.3914
eV
Raw total energy
-59.3914
eV

Electronic Structure

Indirect band gap
1.8223
eV
Direct band gap
1.8223
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

A2B3C8_124_spg12

Decomposition

AgCl MnCl2

Computed at

2023-06-15 16:29:46.162125

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: agm005605765).

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 agm005605765
data_agm005605765
_cell_length_a     6.55136
_cell_length_b     7.50446
_cell_length_c     7.50446
_cell_angle_alpha  59.74311
_cell_angle_beta   81.37923
_cell_angle_gamma  81.37922
_cell_volume       313.89471
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.74626 0.25374 1.00000
  Mn3 Mn 1.00000 0.25374 0.74626 1.00000
  Ag1 Ag 0.39945 0.71826 0.71826 1.00000
  Ag2 Ag 0.60055 0.28174 0.28174 1.00000
  Cl1 Cl 0.90416 0.38797 0.38797 1.00000
  Cl2 Cl 0.09584 0.61203 0.61203 1.00000
  Cl3 Cl 0.86533 0.89520 0.89520 1.00000
  Cl4 Cl 0.13467 0.10480 0.10480 1.00000
  Cl5 Cl 0.63663 0.34731 0.88108 1.00000
  Cl6 Cl 0.63663 0.88108 0.34731 1.00000
  Cl7 Cl 0.36337 0.11892 0.65269 1.00000
  Cl8 Cl 0.36337 0.65269 0.11892 1.00000
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