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La2NpN3

Alexandria ALEX

Alex-ID: agm005691404 · Space group: C2/c (#15)

Basic Information

Formula
La2NpN3
Alex-ID
agm005691404
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.49
ų
Cell a
6.2344
Å
Cell b
6.3045
Å
Cell c
6.3045
Å
α angle
119.41
°
β angle
99.69
°
γ angle
99.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NpN3
La
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-1.4264
eV/atom
Corrected total energy
-110.4223
eV
Raw total energy
-110.4223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
16.5907
Total magnetisation
6.3756
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

LaNpN2 La5NpN6

Computed at

2023-08-23 21:01:52.338634

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: agm005691404).

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 agm005691404
data_agm005691404
_cell_length_a     6.23445
_cell_length_b     6.30449
_cell_length_c     6.30449
_cell_angle_alpha  119.41461
_cell_angle_beta   99.68742
_cell_angle_gamma  99.68741
_cell_volume       203.48871
_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 0.25000 0.91551 0.08449 1.00000
  La2 La 0.25000 0.24934 0.75066 1.00000
  La3 La 0.75000 0.08449 0.91551 1.00000
  La4 La 0.75000 0.75066 0.24934 1.00000
  Np1 Np 0.25000 0.58238 0.41762 1.00000
  Np2 Np 0.75000 0.41762 0.58238 1.00000
  N1 N 0.00023 0.22422 0.36469 1.00000
  N2 N 0.50023 0.36469 0.22422 1.00000
  N3 N 0.00000 0.50000 0.00000 1.00000
  N4 N 0.99977 0.77578 0.63531 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.49977 0.63531 0.77578 1.00000
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