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Ce2Np(SeN)2

Alexandria ALEX

Alex-ID: agm004545232 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Np(SeN)2
Alex-ID
agm004545232
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.17
ų
Cell a
3.9418
Å
Cell b
6.4226
Å
Cell c
6.8221
Å
α angle
65.70
°
β angle
73.21
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np(SeN)2
Ce
2.00 · 28.6%
Np
1.00 · 14.3%
Se
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.6872
eV/atom
Corrected total energy
-59.5050
eV
Raw total energy
-59.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.3790
Total magnetisation
5.0055
μB

Additional Information

Prototype ID

AB2C2D2_152_spg12

Decomposition

Ce4Se3N2 Np2SeN2

Computed at

2022-06-22 22:53:54.754383

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: agm004545232).

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 agm004545232
data_agm004545232
_cell_length_a     3.94184
_cell_length_b     6.42264
_cell_length_c     6.82210
_cell_angle_alpha  65.70484
_cell_angle_beta   73.20775
_cell_angle_gamma  72.12927
_cell_volume       147.16687
_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 0.19237 0.35904 0.25621 1.00000
  Ce2 Ce 0.80763 0.64096 0.74379 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.57148 0.19752 0.65952 1.00000
  Se2 Se 0.42852 0.80248 0.34048 1.00000
  N1 N 0.19081 0.69333 0.92504 1.00000
  N2 N 0.80919 0.30667 0.07496 1.00000
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