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Ce2Se2N

Alexandria ALEX

Alex-ID: agm012127217 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Se2N
Alex-ID
agm012127217
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.83
ų
Cell a
6.6592
Å
Cell b
6.6592
Å
Cell c
11.0002
Å
α angle
58.17
°
β angle
121.83
°
γ angle
145.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Se2N
Ce
4.00 · 40.0%
Se
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.7968
eV/atom
Corrected total energy
-71.5712
eV
Raw total energy
-71.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.3541
Total magnetisation
2.0667
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Ce2Se3 Ce2SeN2

Computed at

2024-12-08 19:53:50

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: agm012127217).

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 agm012127217
data_agm012127217
_cell_length_a     6.65917
_cell_length_b     6.65917
_cell_length_c     11.00016
_cell_angle_alpha  58.16771
_cell_angle_beta   121.83229
_cell_angle_gamma  145.94672
_cell_volume       227.83371
_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 0.31717 0.68283 0.92066 1.00000
  Ce2 Ce 0.51090 0.48910 0.66831 1.00000
  Ce3 Ce 0.68283 0.31717 0.07934 1.00000
  Ce4 Ce 0.48910 0.51090 0.33169 1.00000
  Se1 Se 0.03456 0.96544 0.16610 1.00000
  Se2 Se 0.15467 0.84533 0.59278 1.00000
  Se3 Se 0.96544 0.03456 0.83390 1.00000
  Se4 Se 0.84533 0.15467 0.40722 1.00000
  N1 N 0.70221 0.29779 0.87948 1.00000
  N2 N 0.29779 0.70221 0.12052 1.00000
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