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Ce2SnN6

Alexandria ALEX

Alex-ID: agm097101586 · Space group: P1 (#1)

Basic Information

Formula
Ce2SnN6
Alex-ID
agm097101586
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.43
ų
Cell a
3.7341
Å
Cell b
5.0087
Å
Cell c
7.3203
Å
α angle
82.13
°
β angle
97.57
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SnN6
Ce
2.00 · 22.2%
Sn
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.7356
eV/atom
Corrected total energy
-70.2056
eV
Raw total energy
-70.2056
eV

Electronic Structure

Indirect band gap
0.1447
eV
Direct band gap
0.2999
eV
DOS at Fermi level
2.0371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_94_spg6

Decomposition

SnN CeN2 N2

Computed at

2025-04-07 03:57:42

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: agm097101586).

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 agm097101586
data_agm097101586
_cell_length_a     3.73411
_cell_length_b     5.00873
_cell_length_c     7.32032
_cell_angle_alpha  82.13029
_cell_angle_beta   97.56628
_cell_angle_gamma  90.32487
_cell_volume       134.43196
_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
  Ce1 Ce 0.93296 0.00112 0.98333 1.00000
  Ce2 Ce 0.99140 0.00902 0.46717 1.00000
  Sn1 Sn 0.44797 0.52256 0.20385 1.00000
  N1 N 0.86485 0.51090 0.86328 1.00000
  N2 N 0.56538 0.07814 0.66034 1.00000
  N3 N 0.98115 0.58542 0.34560 1.00000
  N4 N 0.90981 0.64343 0.72520 1.00000
  N5 N 0.45542 0.08746 0.22038 1.00000
  N6 N 0.35106 0.06195 0.78084 1.00000
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