Navigation

HEAS Data Platform · Materials Science Database

LaCe4Np3N8

Alexandria ALEX

Alex-ID: agm044115865 · Space group: R-3m (#166)

Basic Information

Formula
LaCe4Np3N8
Alex-ID
agm044115865
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.74
ų
Cell a
7.0924
Å
Cell b
7.0924
Å
Cell c
7.0924
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe4Np3N8
La
1.00 · 6.3%
Ce
4.00 · 25.0%
Np
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.4939
eV/atom
Corrected total energy
-155.0071
eV
Raw total energy
-155.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
29.7868
Total magnetisation
12.2337
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LaNpN2 Ce2NpN3

Computed at

2024-12-05 13:22:27

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: agm044115865).

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 agm044115865
data_agm044115865
_cell_length_a     7.09242
_cell_length_b     7.09242
_cell_length_c     7.09242
_cell_angle_alpha  60.08193
_cell_angle_beta   60.08193
_cell_angle_gamma  60.08193
_cell_volume       252.73973
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  N1 N 0.72514 0.25625 0.25625 1.00000
  N2 N 0.25625 0.72514 0.25625 1.00000
  N3 N 0.25658 0.25658 0.25658 1.00000
  N4 N 0.25625 0.25625 0.72514 1.00000
  N5 N 0.74375 0.74375 0.27486 1.00000
  N6 N 0.74342 0.74342 0.74342 1.00000
  N7 N 0.74375 0.27486 0.74375 1.00000
  N8 N 0.27486 0.74375 0.74375 1.00000
Get direct link