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FeAg3(CN)6

Alexandria ALEX

Alex-ID: agm005289863 · Space group: P-31m (#162)

Basic Information

Formula
FeAg3(CN)6
Alex-ID
agm005289863
Elements
4
Sites
16
Space group
P-31m (#162)
Crystal system
trigonal
Volume
335.21
ų
Cell a
7.5221
Å
Cell b
7.5221
Å
Cell c
6.8409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAg3(CN)6
Fe
1.00 · 6.3%
Ag
3.00 · 18.8%
C
6.00 · 37.5%
N
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3092
eV/atom
Formation energy
0.2707
eV/atom
Corrected total energy
-115.7431
eV
Raw total energy
-115.7431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4321
Total magnetisation
1.0082
μB

Additional Information

Prototype ID

AB3C6D6_12_spg162

Decomposition

N2 C Ag FeN

Computed at

2023-05-07 01:40:59.615937

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: agm005289863).

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 agm005289863
data_agm005289863
_cell_length_a     7.52206
_cell_length_b     7.52206
_cell_length_c     6.84092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       335.21097
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  C1 C 0.79733 0.79733 0.16544 1.00000
  C2 C 0.00000 0.79733 0.83456 1.00000
  C3 C 0.20267 0.20267 0.83456 1.00000
  C4 C 0.00000 0.20267 0.16544 1.00000
  C5 C 0.79733 0.00000 0.83456 1.00000
  C6 C 0.20267 0.00000 0.16544 1.00000
  N1 N 0.00000 0.32226 0.27533 1.00000
  N2 N 0.67774 0.00000 0.72467 1.00000
  N3 N 0.32226 0.32226 0.72467 1.00000
  N4 N 0.67774 0.67774 0.27533 1.00000
  N5 N 0.00000 0.67774 0.72467 1.00000
  N6 N 0.32226 0.00000 0.27533 1.00000
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