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Sr3Co(CN)3

Alexandria ALEX

Alex-ID: agm003226563 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Sr3Co(CN)3
Alex-ID
agm003226563
Elements
4
Sites
20
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
359.16
ų
Cell a
8.7381
Å
Cell b
8.7381
Å
Cell c
5.4315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Co(CN)3
Sr
6.00 · 30.0%
Co
2.00 · 10.0%
C
6.00 · 30.0%
N
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7234
eV/atom
Corrected total energy
-141.9108
eV
Raw total energy
-141.9108
eV

Electronic Structure

Indirect band gap
1.0758
eV
Direct band gap
1.4506
eV
DOS at Fermi level
-0.0323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D3_1_spg176

Decomposition

Sr3Co(CN)3

Computed at

2021-12-07 17:06:05.447175

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: agm003226563).

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 agm003226563
data_agm003226563
_cell_length_a     8.73809
_cell_length_b     8.73809
_cell_length_c     5.43151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.15680
_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
  Sr1 Sr 0.30784 0.93417 0.75000 1.00000
  Sr2 Sr 0.06583 0.37367 0.75000 1.00000
  Sr3 Sr 0.93417 0.62633 0.25000 1.00000
  Sr4 Sr 0.69216 0.06583 0.25000 1.00000
  Sr5 Sr 0.62633 0.69216 0.75000 1.00000
  Sr6 Sr 0.37367 0.30784 0.25000 1.00000
  Co1 Co 0.66667 0.33333 0.75000 1.00000
  Co2 Co 0.33333 0.66667 0.25000 1.00000
  C1 C 0.45236 0.30434 0.75000 1.00000
  C2 C 0.69566 0.14802 0.75000 1.00000
  C3 C 0.30434 0.85198 0.25000 1.00000
  C4 C 0.54764 0.69566 0.25000 1.00000
  C5 C 0.85198 0.54764 0.75000 1.00000
  C6 C 0.14802 0.45236 0.25000 1.00000
  N1 N 0.29810 0.27677 0.75000 1.00000
  N2 N 0.72323 0.02133 0.75000 1.00000
  N3 N 0.27677 0.97867 0.25000 1.00000
  N4 N 0.02133 0.29810 0.25000 1.00000
  N5 N 0.70190 0.72323 0.25000 1.00000
  N6 N 0.97867 0.70190 0.75000 1.00000
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