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Ce2SmNp3N6

Alexandria ALEX

Alex-ID: agm047367161 · Space group: C2/m (#12)

Basic Information

Formula
Ce2SmNp3N6
Alex-ID
agm047367161
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.30
ų
Cell a
6.0697
Å
Cell b
6.0697
Å
Cell c
6.0909
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmNp3N6
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Np
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.4867
eV/atom
Corrected total energy
-120.9682
eV
Raw total energy
-120.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
26.2213
Total magnetisation
10.4040
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

CeNpN2 Sm5NpN6 NpN

Computed at

2025-02-25 06:52:43

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: agm047367161).

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 agm047367161
data_agm047367161
_cell_length_a     6.06968
_cell_length_b     6.06968
_cell_length_c     6.09090
_cell_angle_alpha  80.43557
_cell_angle_beta   99.56443
_cell_angle_gamma  60.00554
_cell_volume       183.29956
_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 0.33341 0.33341 0.00000 1.00000
  Ce2 Ce 0.66659 0.66659 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.16630 0.16630 0.50000 1.00000
  Np2 Np 0.83370 0.83370 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  N1 N 0.42523 0.90853 0.27460 1.00000
  N2 N 0.24179 0.75821 0.72485 1.00000
  N3 N 0.57477 0.09147 0.72540 1.00000
  N4 N 0.09147 0.57477 0.27460 1.00000
  N5 N 0.75821 0.24179 0.27515 1.00000
  N6 N 0.90853 0.42523 0.72540 1.00000
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