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Nd2PuSbN5

Alexandria ALEX

Alex-ID: agm005163249 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2PuSbN5
Alex-ID
agm005163249
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
269.51
ų
Cell a
3.5087
Å
Cell b
7.4104
Å
Cell c
10.6688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuSbN5
Nd
4.00 · 22.2%
Pu
2.00 · 11.1%
Sb
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
-0.9331
eV/atom
Corrected total energy
-152.3195
eV
Raw total energy
-152.3195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
13.6568
Total magnetisation
7.5652
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Nd2PuN4 SbN

Computed at

2023-01-16 22:15:35.536037

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: agm005163249).

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 agm005163249
data_agm005163249
_cell_length_a     3.50874
_cell_length_b     7.41036
_cell_length_c     10.66878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.69452
_cell_volume       269.51314
_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 0.86297 0.72595 0.78745 1.00000
  Nd2 Nd 0.11516 0.23033 0.69779 1.00000
  Nd3 Nd 0.13703 0.27405 0.28745 1.00000
  Nd4 Nd 0.88484 0.76967 0.19779 1.00000
  Pu1 Pu 0.78474 0.56948 0.50488 1.00000
  Pu2 Pu 0.21526 0.43052 0.00488 1.00000
  Sb1 Sb 0.51404 0.02808 0.96944 1.00000
  Sb2 Sb 0.48596 0.97192 0.46944 1.00000
  N1 N 0.37276 0.74553 0.00808 1.00000
  N2 N 0.69296 0.38592 0.87168 1.00000
  N3 N 0.49520 0.99040 0.78131 1.00000
  N4 N 0.28355 0.56711 0.64239 1.00000
  N5 N 0.94820 0.89639 0.56097 1.00000
  N6 N 0.62724 0.25447 0.50808 1.00000
  N7 N 0.30704 0.61408 0.37168 1.00000
  N8 N 0.50480 0.00960 0.28131 1.00000
  N9 N 0.71645 0.43289 0.14239 1.00000
  N10 N 0.05180 0.10361 0.06097 1.00000
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