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Nd2PuSiN5

Alexandria ALEX

Alex-ID: agm005151880 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2PuSiN5
Alex-ID
agm005151880
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.39
ų
Cell a
3.3783
Å
Cell b
7.2579
Å
Cell c
10.5842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuSiN5
Nd
4.00 · 22.2%
Pu
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-1.3090
eV/atom
Corrected total energy
-161.6862
eV
Raw total energy
-161.6862
eV

Electronic Structure

Indirect band gap
0.0094
eV
Direct band gap
0.0289
eV
DOS at Fermi level
10.5131
Total magnetisation
6.0035
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Nd4PuN5 Nd3Si6N11 Nd2PuN4 Pu2N3

Computed at

2023-01-16 22:41:01.035964

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: agm005151880).

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 agm005151880
data_agm005151880
_cell_length_a     3.37827
_cell_length_b     7.25790
_cell_length_c     10.58419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45787
_cell_volume       252.38901
_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 0.86668 0.73336 0.83052 1.00000
  Nd2 Nd 0.10623 0.21247 0.67875 1.00000
  Nd3 Nd 0.13332 0.26664 0.33052 1.00000
  Nd4 Nd 0.89377 0.78753 0.17875 1.00000
  Pu1 Pu 0.80152 0.60304 0.53190 1.00000
  Pu2 Pu 0.19848 0.39696 0.03190 1.00000
  Si1 Si 0.54663 0.09326 0.92582 1.00000
  Si2 Si 0.45337 0.90674 0.42582 1.00000
  N1 N 0.34561 0.69122 0.01359 1.00000
  N2 N 0.67195 0.34390 0.89120 1.00000
  N3 N 0.48998 0.97997 0.78341 1.00000
  N4 N 0.28845 0.57690 0.66636 1.00000
  N5 N 0.96745 0.93490 0.50242 1.00000
  N6 N 0.65439 0.30878 0.51359 1.00000
  N7 N 0.32805 0.65610 0.39120 1.00000
  N8 N 0.51002 0.02003 0.28341 1.00000
  N9 N 0.71155 0.42310 0.16636 1.00000
  N10 N 0.03255 0.06510 0.00242 1.00000
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