Navigation

HEAS Data Platform · Materials Science Database

CeNpAsN

Alexandria ALEX

Alex-ID: agm005209833 · Space group: P4/nmm (#129)

Basic Information

Formula
CeNpAsN
Alex-ID
agm005209833
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
169.63
ų
Cell a
4.4350
Å
Cell b
4.4350
Å
Cell c
8.6240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpAsN
Ce
2.00 · 25.0%
Np
2.00 · 25.0%
As
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2950
eV/atom
Formation energy
-1.0635
eV/atom
Corrected total energy
-71.4611
eV
Raw total energy
-71.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0408
Total magnetisation
9.4596
μB

Additional Information

Prototype ID

ABCD_85_spg129

Decomposition

CeAs NpN

Computed at

2022-07-10 15:45:01.575998

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: agm005209833).

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 agm005209833
data_agm005209833
_cell_length_a     4.43500
_cell_length_b     4.43500
_cell_length_c     8.62401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.62755
_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
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.85450 1.00000
  Np2 Np 0.00000 0.50000 0.14550 1.00000
  As1 As 0.00000 0.50000 0.79879 1.00000
  As2 As 0.50000 0.00000 0.20121 1.00000
  N1 N 0.00000 0.50000 0.38947 1.00000
  N2 N 0.50000 0.00000 0.61053 1.00000
Get direct link