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KMnAg3(CN)6

Alexandria ALEX

Alex-ID: agm005265795 · Space group: P312 (#149)

Basic Information

Formula
KMnAg3(CN)6
Alex-ID
agm005265795
Elements
5
Sites
17
Space group
P312 (#149)
Crystal system
trigonal
Volume
323.37
ų
Cell a
7.1175
Å
Cell b
7.1175
Å
Cell c
7.3708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnAg3(CN)6
K
1.00 · 5.9%
Mn
1.00 · 5.9%
Ag
3.00 · 17.6%
C
6.00 · 35.3%
N
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2896
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-120.3721
eV
Raw total energy
-120.3721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1066
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC3D6E6_3_spg149

Decomposition

KC2N3 KN6 MnN C Ag

Computed at

2023-05-07 11:17:32.708666

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: agm005265795).

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 agm005265795
data_agm005265795
_cell_length_a     7.11752
_cell_length_b     7.11752
_cell_length_c     7.37079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       323.37233
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.33333 0.66667 0.00000 1.00000
  Ag1 Ag 0.35591 0.17796 0.50000 1.00000
  Ag2 Ag 0.82204 0.17796 0.50000 1.00000
  Ag3 Ag 0.82204 0.64409 0.50000 1.00000
  C1 C 0.34375 0.00064 0.27607 1.00000
  C2 C 0.99936 0.65625 0.72393 1.00000
  C3 C 0.65689 0.00064 0.72393 1.00000
  C4 C 0.34375 0.34311 0.72393 1.00000
  C5 C 0.65689 0.65625 0.27607 1.00000
  C6 C 0.99936 0.34311 0.27607 1.00000
  N1 N 0.33652 0.45121 0.84125 1.00000
  N2 N 0.11469 0.45121 0.15875 1.00000
  N3 N 0.33652 0.88531 0.15875 1.00000
  N4 N 0.11469 0.66348 0.84125 1.00000
  N5 N 0.54879 0.88531 0.84125 1.00000
  N6 N 0.54879 0.66348 0.15875 1.00000
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