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CeNpSbN2

Alexandria ALEX

Alex-ID: agm060099486 · Space group: Cmcm (#63)

Basic Information

Formula
CeNpSbN2
Alex-ID
agm060099486
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.80
ų
Cell a
5.5549
Å
Cell b
5.5306
Å
Cell c
6.8913
Å
α angle
90.00
°
β angle
113.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpSbN2
Ce
2.00 · 20.0%
Np
2.00 · 20.0%
Sb
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.3173
eV/atom
Corrected total energy
-90.9766
eV
Raw total energy
-90.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.0173
Total magnetisation
4.5309
μB

Additional Information

Prototype ID

ABCD2_1623_spg63

Decomposition

CeNpSbN2

Computed at

2025-02-28 05:06:39

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: agm060099486).

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 agm060099486
data_agm060099486
_cell_length_a     5.55494
_cell_length_b     5.53059
_cell_length_c     6.89131
_cell_angle_alpha  90.00000
_cell_angle_beta   113.74326
_cell_angle_gamma  90.00000
_cell_volume       193.79535
_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 0.40456 0.75000 0.80886 1.00000
  Ce2 Ce 0.59544 0.25000 0.19114 1.00000
  Np1 Np 0.08319 0.75000 0.16662 1.00000
  Np2 Np 0.91681 0.25000 0.83338 1.00000
  Sb1 Sb 0.25197 0.25000 0.50410 1.00000
  Sb2 Sb 0.74803 0.75000 0.49590 1.00000
  N1 N 0.23715 0.50001 1.00000 1.00000
  N2 N 0.76285 0.00001 0.00000 1.00000
  N3 N 0.76285 0.49999 0.00000 1.00000
  N4 N 0.23715 0.99999 1.00000 1.00000
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