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NdPu2Sb3

Alexandria ALEX

Alex-ID: agm005759929 · Space group: Immm (#71)

Basic Information

Formula
NdPu2Sb3
Alex-ID
agm005759929
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.84
ų
Cell a
4.4574
Å
Cell b
6.3005
Å
Cell c
7.7218
Å
α angle
114.08
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu2Sb3
Nd
1.00 · 16.7%
Pu
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.7841
eV/atom
Corrected total energy
-50.5079
eV
Raw total energy
-50.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
27.2048
Total magnetisation
10.0889
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

PuSb2 Pu4Sb3 NdSb

Computed at

2023-08-24 17:26:11.327991

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: agm005759929).

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 agm005759929
data_agm005759929
_cell_length_a     4.45742
_cell_length_b     6.30053
_cell_length_c     7.72182
_cell_angle_alpha  114.07812
_cell_angle_beta   106.77585
_cell_angle_gamma  89.99993
_cell_volume       187.83738
_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 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.16500 0.66498 0.32997 1.00000
  Pu2 Pu 0.83500 0.33502 0.67003 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.17179 0.17180 0.34361 1.00000
  Sb3 Sb 0.82821 0.82820 0.65639 1.00000
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