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CeNpSeN2

Alexandria ALEX

Alex-ID: agm020174595 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeNpSeN2
Alex-ID
agm020174595
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.49
ų
Cell a
6.5842
Å
Cell b
3.9778
Å
Cell c
7.6968
Å
α angle
90.00
°
β angle
106.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpSeN2
Ce
2.00 · 20.0%
Np
2.00 · 20.0%
Se
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.6188
eV/atom
Corrected total energy
-92.7286
eV
Raw total energy
-92.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.2144
Total magnetisation
6.0343
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Ce2SeN2 Np2SeN2

Computed at

2024-12-19 10:05:47

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: agm020174595).

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 agm020174595
data_agm020174595
_cell_length_a     6.58424
_cell_length_b     3.97785
_cell_length_c     7.69683
_cell_angle_alpha  90.00000
_cell_angle_beta   106.29321
_cell_angle_gamma  90.00000
_cell_volume       193.49227
_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 0.81973 0.25000 0.08690 1.00000
  Ce2 Ce 0.18027 0.75000 0.91310 1.00000
  Np1 Np 0.82190 0.25000 0.57604 1.00000
  Np2 Np 0.17810 0.75000 0.42396 1.00000
  Se1 Se 0.45229 0.25000 0.73149 1.00000
  Se2 Se 0.54771 0.75000 0.26851 1.00000
  N1 N 0.00949 0.75000 0.13571 1.00000
  N2 N 0.99051 0.25000 0.86429 1.00000
  N3 N 0.97596 0.75000 0.61121 1.00000
  N4 N 0.02404 0.25000 0.38879 1.00000
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