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Cs2CdFe(CN)6

Alexandria ALEX

Alex-ID: agm003220147 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2CdFe(CN)6
Alex-ID
agm003220147
Elements
5
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
315.80
ų
Cell a
7.6438
Å
Cell b
7.6438
Å
Cell c
7.6438
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdFe(CN)6
Cs
2.00 · 12.5%
Cd
1.00 · 6.3%
Fe
1.00 · 6.3%
C
6.00 · 37.5%
N
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-118.3184
eV
Raw total energy
-118.3184
eV

Electronic Structure

Indirect band gap
3.9316
eV
Direct band gap
3.9316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1482
μB

Additional Information

Prototype ID

ABC2D6E6_0_spg225

Decomposition

CsN6 Cs2CN2 C Cd FeN

Computed at

2021-12-06 04:58:58.393622

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: agm003220147).

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 agm003220147
data_agm003220147
_cell_length_a     7.64381
_cell_length_b     7.64381
_cell_length_c     7.64381
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       315.80143
_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
  Cs1 Cs 0.75000 0.75000 0.75000 1.00000
  Cs2 Cs 0.25000 0.25000 0.25000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  C1 C 0.82616 0.17384 0.17384 1.00000
  C2 C 0.82616 0.82616 0.17384 1.00000
  C3 C 0.17384 0.82616 0.17384 1.00000
  C4 C 0.17384 0.17384 0.82616 1.00000
  C5 C 0.82616 0.17384 0.82616 1.00000
  C6 C 0.17384 0.82616 0.82616 1.00000
  N1 N 0.71692 0.28308 0.28308 1.00000
  N2 N 0.71692 0.71692 0.28308 1.00000
  N3 N 0.28308 0.71692 0.28308 1.00000
  N4 N 0.28308 0.28308 0.71692 1.00000
  N5 N 0.71692 0.28308 0.71692 1.00000
  N6 N 0.28308 0.71692 0.71692 1.00000
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