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NdPuBrN2

Alexandria ALEX

Alex-ID: agm005010348 · Space group: P2_1/m (#11)

Basic Information

Formula
NdPuBrN2
Alex-ID
agm005010348
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
223.98
ų
Cell a
4.1565
Å
Cell b
7.2053
Å
Cell c
7.9168
Å
α angle
109.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuBrN2
Nd
2.00 · 20.0%
Pu
2.00 · 20.0%
Br
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.5882
eV/atom
Corrected total energy
-89.2458
eV
Raw total energy
-89.2458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
12.5974
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Nd3PuN4 Pu2BrN2 Nd2Br3N Pu2N3

Computed at

2022-07-04 17:29:21.985012

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: agm005010348).

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 agm005010348
data_agm005010348
_cell_length_a     4.15652
_cell_length_b     7.20532
_cell_length_c     7.91682
_cell_angle_alpha  109.15051
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.98041
_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
  Nd1 Nd 0.25000 0.66119 0.92409 1.00000
  Nd2 Nd 0.75000 0.33881 0.07591 1.00000
  Pu1 Pu 0.25000 0.64821 0.42222 1.00000
  Pu2 Pu 0.75000 0.35179 0.57778 1.00000
  Br1 Br 0.25000 0.02713 0.77405 1.00000
  Br2 Br 0.75000 0.97287 0.22595 1.00000
  N1 N 0.75000 0.53721 0.40372 1.00000
  N2 N 0.25000 0.46279 0.59628 1.00000
  N3 N 0.75000 0.49975 0.85826 1.00000
  N4 N 0.25000 0.50025 0.14174 1.00000
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