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La2PuNbN4

Alexandria ALEX

Alex-ID: agm021501136 · Space group: Imma (#74)

Basic Information

Formula
La2PuNbN4
Alex-ID
agm021501136
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
238.40
ų
Cell a
6.9553
Å
Cell b
6.9553
Å
Cell c
6.9553
Å
α angle
118.89
°
β angle
120.80
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PuNbN4
La
4.00 · 25.0%
Pu
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-1.4117
eV/atom
Corrected total energy
-154.7200
eV
Raw total energy
-154.7200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.7253
Total magnetisation
9.0509
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

LaN LaNbN2 PuN

Computed at

2024-06-27 09:14:24.502381

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: agm021501136).

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 agm021501136
data_agm021501136
_cell_length_a     6.95533
_cell_length_b     6.95533
_cell_length_c     6.95533
_cell_angle_alpha  118.88621
_cell_angle_beta   120.80151
_cell_angle_gamma  90.27862
_cell_volume       238.39950
_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 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  N1 N 0.29376 0.77316 0.52060 1.00000
  N2 N 0.75257 0.77316 0.97940 1.00000
  N3 N 0.24743 0.22684 0.02060 1.00000
  N4 N 0.70624 0.22684 0.47940 1.00000
  N5 N 0.74155 0.77648 0.53493 1.00000
  N6 N 0.74155 0.20661 0.96507 1.00000
  N7 N 0.25845 0.79339 0.03493 1.00000
  N8 N 0.25845 0.22352 0.46507 1.00000
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