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Ce2Cu(SeN)2

Alexandria ALEX

Alex-ID: agm004544037 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ce2Cu(SeN)2
Alex-ID
agm004544037
Elements
4
Sites
7
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
152.67
ų
Cell a
3.9260
Å
Cell b
3.9260
Å
Cell c
11.4374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu(SeN)2
Ce
2.00 · 28.6%
Cu
1.00 · 14.3%
Se
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
-1.1317
eV/atom
Corrected total energy
-46.8359
eV
Raw total energy
-46.8359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_170_spg164

Decomposition

CeSe2 Ce2SeN2 CuSeN2 Cu

Computed at

2022-06-22 21:27:40.294839

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: agm004544037).

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 agm004544037
data_agm004544037
_cell_length_a     3.92603
_cell_length_b     3.92603
_cell_length_c     11.43737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.67341
_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 0.66667 0.33333 0.37465 1.00000
  Ce2 Ce 0.33333 0.66667 0.62535 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.80558 1.00000
  Se2 Se 0.00000 0.00000 0.19442 1.00000
  N1 N 0.66667 0.33333 0.57703 1.00000
  N2 N 0.33333 0.66667 0.42297 1.00000
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