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MnAg2Cl5

Alexandria ALEX

Alex-ID: agm005867589 · Space group: P1 (#1)

Basic Information

Formula
MnAg2Cl5
Alex-ID
agm005867589
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.60
ų
Cell a
6.2785
Å
Cell b
6.6441
Å
Cell c
6.6730
Å
α angle
81.09
°
β angle
62.09
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg2Cl5
Mn
1.00 · 12.5%
Ag
2.00 · 25.0%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.0602
eV/atom
Corrected total energy
-29.6227
eV
Raw total energy
-29.6227
eV

Electronic Structure

Indirect band gap
0.6546
eV
Direct band gap
0.7878
eV
DOS at Fermi level
-0.1747
Total magnetisation
3.9661
μB

Additional Information

Prototype ID

AB2C5_1053_spg1

Decomposition

MnCl3 AgCl

Computed at

2023-08-23 21:03:44

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: agm005867589).

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 agm005867589
data_agm005867589
_cell_length_a     6.27849
_cell_length_b     6.64409
_cell_length_c     6.67301
_cell_angle_alpha  81.09234
_cell_angle_beta   62.08630
_cell_angle_gamma  61.62132
_cell_volume       215.59562
_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 0.99477 0.98189 0.00425 1.00000
  Ag1 Ag 0.60847 0.19100 0.65024 1.00000
  Ag2 Ag 0.73024 0.65066 0.08230 1.00000
  Cl1 Cl 0.63843 0.31319 0.24570 1.00000
  Cl2 Cl 0.90981 0.78249 0.31689 1.00000
  Cl3 Cl 0.99144 0.19623 0.70454 1.00000
  Cl4 Cl 0.19797 0.65552 0.77497 1.00000
  Cl5 Cl 0.37487 0.00601 0.99812 1.00000
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