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LaPuN3

Alexandria ALEX

Alex-ID: agm005759529 · Space group: C2/m (#12)

Basic Information

Formula
LaPuN3
Alex-ID
agm005759529
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.29
ų
Cell a
6.0151
Å
Cell b
6.0151
Å
Cell c
10.2016
Å
α angle
73.62
°
β angle
73.62
°
γ angle
58.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuN3
La
4.00 · 20.0%
Pu
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3632
eV/atom
Corrected total energy
-199.7308
eV
Raw total energy
-199.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
16.0313
Total magnetisation
7.9996
μB

Additional Information

Prototype ID

ABC3_782_spg74

Decomposition

LaPuN3

Computed at

2023-07-05 01:36:42.367496

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: agm005759529).

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 agm005759529
data_agm005759529
_cell_length_a     6.01506
_cell_length_b     6.01506
_cell_length_c     10.20161
_cell_angle_alpha  73.62118
_cell_angle_beta   73.62117
_cell_angle_gamma  58.65647
_cell_volume       298.29398
_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 0.88340 0.38399 0.86939 1.00000
  La2 La 0.61601 0.11660 0.63061 1.00000
  La3 La 0.11660 0.61601 0.13061 1.00000
  La4 La 0.38399 0.88340 0.36939 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.75020 0.24980 0.25000 1.00000
  Pu4 Pu 0.24980 0.75020 0.75000 1.00000
  N1 N 0.83295 0.85013 0.85382 1.00000
  N2 N 0.14987 0.16705 0.64618 1.00000
  N3 N 0.16705 0.14987 0.14618 1.00000
  N4 N 0.85013 0.83295 0.35382 1.00000
  N5 N 0.66637 0.65078 0.64590 1.00000
  N6 N 0.34922 0.33363 0.85410 1.00000
  N7 N 0.33363 0.34922 0.35410 1.00000
  N8 N 0.65078 0.66637 0.14590 1.00000
  N9 N 0.31746 0.81770 0.91173 1.00000
  N10 N 0.18230 0.68254 0.58827 1.00000
  N11 N 0.81770 0.31746 0.41173 1.00000
  N12 N 0.68254 0.18230 0.08827 1.00000
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