Navigation

HEAS Data Platform · Materials Science Database

Ce2C(SeN)2

Alexandria ALEX

Alex-ID: agm024481027 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2C(SeN)2
Alex-ID
agm024481027
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.41
ų
Cell a
5.3085
Å
Cell b
5.3085
Å
Cell c
7.0586
Å
α angle
83.06
°
β angle
96.94
°
γ angle
132.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2C(SeN)2
Ce
2.00 · 28.6%
C
1.00 · 14.3%
Se
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-1.3136
eV/atom
Corrected total energy
-53.1731
eV
Raw total energy
-53.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.9861
Total magnetisation
2.0012
μB

Additional Information

Prototype ID

AB2C2D2_60_spg12

Decomposition

Ce2SeN2 Ce4Se6N Ce2(CN2)3 C

Computed at

2025-04-30 04:57:15

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: agm024481027).

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 agm024481027
data_agm024481027
_cell_length_a     5.30852
_cell_length_b     5.30852
_cell_length_c     7.05863
_cell_angle_alpha  83.06343
_cell_angle_beta   96.93657
_cell_angle_gamma  132.05202
_cell_volume       146.40569
_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 0.31944 0.68056 0.23994 1.00000
  Ce2 Ce 0.68056 0.31944 0.76006 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.37173 0.62827 0.66335 1.00000
  Se2 Se 0.62827 0.37173 0.33665 1.00000
  N1 N 0.11681 0.88319 0.94669 1.00000
  N2 N 0.88319 0.11681 0.05331 1.00000
Get direct link