Navigation

HEAS Data Platform · Materials Science Database

NdPu3(ThSe3)2

Alexandria ALEX

Alex-ID: agm034773469 · Space group: C2/m (#12)

Basic Information

Formula
NdPu3(ThSe3)2
Alex-ID
agm034773469
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.59
ų
Cell a
9.3417
Å
Cell b
9.3417
Å
Cell c
8.4063
Å
α angle
76.68
°
β angle
103.32
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu3(ThSe3)2
Nd
1.00 · 8.3%
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.5923
eV/atom
Corrected total energy
-102.6644
eV
Raw total energy
-102.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
25.9669
Total magnetisation
17.1832
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdPuSe2 PuThSe2

Computed at

2025-02-12 23:23:03

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: agm034773469).

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 agm034773469
data_agm034773469
_cell_length_a     9.34170
_cell_length_b     9.34170
_cell_length_c     8.40628
_cell_angle_alpha  76.67965
_cell_angle_beta   103.32035
_cell_angle_gamma  154.34702
_cell_volume       308.59415
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16782 0.83218 0.33414 1.00000
  Pu3 Pu 0.83218 0.16782 0.66586 1.00000
  Th1 Th 0.83400 0.16600 0.16386 1.00000
  Th2 Th 0.16600 0.83400 0.83614 1.00000
  Se1 Se 0.33353 0.66647 0.90851 1.00000
  Se2 Se 0.66611 0.33389 0.57785 1.00000
  Se3 Se 0.66647 0.33353 0.09149 1.00000
  Se4 Se 0.99746 0.00254 0.74272 1.00000
  Se5 Se 0.00254 0.99746 0.25728 1.00000
  Se6 Se 0.33389 0.66611 0.42215 1.00000
Get direct link