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RbCdAg3(CN)6

Alexandria ALEX

Alex-ID: agm005255552 · Space group: P312 (#149)

Basic Information

Formula
RbCdAg3(CN)6
Alex-ID
agm005255552
Elements
5
Sites
17
Space group
P312 (#149)
Crystal system
trigonal
Volume
386.40
ų
Cell a
7.3880
Å
Cell b
7.3880
Å
Cell c
8.1743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdAg3(CN)6
Rb
1.00 · 5.9%
Cd
1.00 · 5.9%
Ag
3.00 · 17.6%
C
6.00 · 35.3%
N
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
0.1150
eV/atom
Corrected total energy
-111.5477
eV
Raw total energy
-111.5477
eV

Electronic Structure

Indirect band gap
2.8325
eV
Direct band gap
2.8325
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6E6_3_spg149

Decomposition

CdAg3 RbN6 C

Computed at

2023-05-07 11:14:16.242461

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: agm005255552).

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 agm005255552
data_agm005255552
_cell_length_a     7.38803
_cell_length_b     7.38803
_cell_length_c     8.17426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       386.39911
_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
  Rb1 Rb 0.33333 0.66667 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.51785 0.03569 0.50000 1.00000
  Ag2 Ag 0.51785 0.48215 0.50000 1.00000
  Ag3 Ag 0.96431 0.48215 0.50000 1.00000
  C1 C 0.66338 0.01728 0.70864 1.00000
  C2 C 0.66338 0.64611 0.29136 1.00000
  C3 C 0.35389 0.01728 0.29136 1.00000
  C4 C 0.98272 0.64611 0.70864 1.00000
  C5 C 0.35389 0.33662 0.70864 1.00000
  C6 C 0.98272 0.33662 0.29136 1.00000
  N1 N 0.74355 0.74427 0.17359 1.00000
  N2 N 0.74355 0.99928 0.82641 1.00000
  N3 N 0.25573 0.25645 0.82641 1.00000
  N4 N 0.25573 0.99928 0.17359 1.00000
  N5 N 0.00072 0.25645 0.17359 1.00000
  N6 N 0.00072 0.74427 0.82641 1.00000
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