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Mn(AgS)5

Alexandria ALEX

Alex-ID: agm003673356 · Space group: C2/m (#12)

Basic Information

Formula
Mn(AgS)5
Alex-ID
agm003673356
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.16
ų
Cell a
5.0541
Å
Cell b
6.5437
Å
Cell c
7.3316
Å
α angle
106.98
°
β angle
90.00
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AgS)5
Mn
1.00 · 9.1%
Ag
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.3843
eV/atom
Corrected total energy
-48.2899
eV
Raw total energy
-44.9726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.7763
Total magnetisation
3.6832
μB

Additional Information

Prototype ID

AB5C5_31_spg12

Decomposition

AgS2 Ag2S MnS2

Computed at

2022-04-09 18:16:30.929027

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: agm003673356).

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 agm003673356
data_agm003673356
_cell_length_a     5.05410
_cell_length_b     6.54371
_cell_length_c     7.33161
_cell_angle_alpha  106.97584
_cell_angle_beta   90.00000
_cell_angle_gamma  112.71703
_cell_volume       212.16475
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.64825 0.29651 0.35604 1.00000
  Ag2 Ag 0.65933 0.31866 0.81718 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.34067 0.68134 0.18282 1.00000
  Ag5 Ag 0.35175 0.70349 0.64396 1.00000
  S1 S 0.86378 0.72756 0.17022 1.00000
  S2 S 0.83584 0.67167 0.68456 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.16416 0.32833 0.31544 1.00000
  S5 S 0.13622 0.27244 0.82978 1.00000
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