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CsSn(CN)3

Alexandria ALEX

Alex-ID: agm071204337 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CsSn(CN)3
Alex-ID
agm071204337
Elements
4
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,702.74
ų
Cell a
13.9295
Å
Cell b
13.9295
Å
Cell c
13.9295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn(CN)3
Cs
4.00 · 12.5%
Sn
4.00 · 12.5%
C
12.00 · 37.5%
N
12.00 · 37.5%

Energy & Stability

Energy above hull
4.1168
eV/atom
Formation energy
3.8693
eV/atom
Corrected total energy
-101.7341
eV
Raw total energy
-101.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
86.4057
Total magnetisation
-8.0000
μB

Additional Information

Prototype ID

ABC3D3_114_spg212

Decomposition

Cs2CN2 CsN6 C Sn

Computed at

2024-10-22 03:25:59.527585

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: agm071204337).

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 agm071204337
data_agm071204337
_cell_length_a     13.92947
_cell_length_b     13.92947
_cell_length_c     13.92947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2702.73627
_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 0.62500 0.62500 0.62500 1.00000
  Cs2 Cs 0.87500 0.37500 0.12500 1.00000
  Cs3 Cs 0.37500 0.12500 0.87500 1.00000
  Cs4 Cs 0.12500 0.87500 0.37500 1.00000
  Sn1 Sn 0.12500 0.12500 0.12500 1.00000
  Sn2 Sn 0.37500 0.87500 0.62500 1.00000
  Sn3 Sn 0.87500 0.62500 0.37500 1.00000
  Sn4 Sn 0.62500 0.37500 0.87500 1.00000
  C1 C 0.62500 0.00738 0.24262 1.00000
  C2 C 0.87500 0.99262 0.74262 1.00000
  C3 C 0.37500 0.50738 0.25738 1.00000
  C4 C 0.12500 0.49262 0.75738 1.00000
  C5 C 0.24262 0.62500 0.00738 1.00000
  C6 C 0.74262 0.87500 0.99262 1.00000
  C7 C 0.25738 0.37500 0.50738 1.00000
  C8 C 0.75738 0.12500 0.49262 1.00000
  C9 C 0.00738 0.24262 0.62500 1.00000
  C10 C 0.99262 0.74262 0.87500 1.00000
  C11 C 0.50738 0.25738 0.37500 1.00000
  C12 C 0.49262 0.75738 0.12500 1.00000
  N1 N 0.62500 0.47681 0.77319 1.00000
  N2 N 0.87500 0.52319 0.27319 1.00000
  N3 N 0.37500 0.97681 0.72681 1.00000
  N4 N 0.12500 0.02319 0.22681 1.00000
  N5 N 0.77319 0.62500 0.47681 1.00000
  N6 N 0.27319 0.87500 0.52319 1.00000
  N7 N 0.72681 0.37500 0.97681 1.00000
  N8 N 0.22681 0.12500 0.02319 1.00000
  N9 N 0.47681 0.77319 0.62500 1.00000
  N10 N 0.52319 0.27319 0.87500 1.00000
  N11 N 0.97681 0.72681 0.37500 1.00000
  N12 N 0.02319 0.22681 0.12500 1.00000
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