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Nd2Pu(ThSb2)3

Alexandria ALEX

Alex-ID: agm036611149 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Pu(ThSb2)3
Alex-ID
agm036611149
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.47
ų
Cell a
10.0724
Å
Cell b
10.0724
Å
Cell c
9.0059
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pu(ThSb2)3
Nd
2.00 · 16.7%
Pu
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.9770
eV/atom
Corrected total energy
-82.6025
eV
Raw total energy
-82.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.0046
Total magnetisation
5.6638
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

NdThSb2 PuTh2Sb3 Nd3ThSb4

Computed at

2025-02-28 16:38:07

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: agm036611149).

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 agm036611149
data_agm036611149
_cell_length_a     10.07243
_cell_length_b     10.07243
_cell_length_c     9.00587
_cell_angle_alpha  76.94197
_cell_angle_beta   103.05803
_cell_angle_gamma  154.15453
_cell_volume       387.46557
_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 0.16783 0.83217 0.33507 1.00000
  Nd2 Nd 0.83217 0.16783 0.66493 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83416 0.16584 0.16983 1.00000
  Th3 Th 0.16584 0.83416 0.83017 1.00000
  Sb1 Sb 0.33490 0.66510 0.41712 1.00000
  Sb2 Sb 0.33295 0.66705 0.91767 1.00000
  Sb3 Sb 0.66510 0.33490 0.58288 1.00000
  Sb4 Sb 0.99948 0.00052 0.74736 1.00000
  Sb5 Sb 0.00052 0.99948 0.25264 1.00000
  Sb6 Sb 0.66705 0.33295 0.08233 1.00000
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