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CeNp2(SbN)2

Alexandria ALEX

Alex-ID: agm017045152 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeNp2(SbN)2
Alex-ID
agm017045152
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.72
ų
Cell a
6.4893
Å
Cell b
6.4893
Å
Cell c
7.4854
Å
α angle
59.90
°
β angle
120.10
°
γ angle
144.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp2(SbN)2
Ce
1.00 · 14.3%
Np
2.00 · 28.6%
Sb
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-1.0106
eV/atom
Corrected total energy
-63.0394
eV
Raw total energy
-63.0394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
17.2667
Total magnetisation
6.1023
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Np2SbN2 CeSb

Computed at

2025-04-18 19:38:23

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: agm017045152).

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 agm017045152
data_agm017045152
_cell_length_a     6.48935
_cell_length_b     6.48935
_cell_length_c     7.48536
_cell_angle_alpha  59.89681
_cell_angle_beta   120.10319
_cell_angle_gamma  144.74366
_cell_volume       154.72082
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.19332 0.80668 0.27124 1.00000
  Np2 Np 0.80668 0.19332 0.72876 1.00000
  Sb1 Sb 0.57184 0.42816 0.86667 1.00000
  Sb2 Sb 0.42816 0.57184 0.13333 1.00000
  N1 N 0.21059 0.78941 0.58234 1.00000
  N2 N 0.78941 0.21059 0.41766 1.00000
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