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Nd3Pu2ThS6

Alexandria ALEX

Alex-ID: agm040784249 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Pu2ThS6
Alex-ID
agm040784249
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.17
ų
Cell a
9.0155
Å
Cell b
9.0155
Å
Cell c
8.0758
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pu2ThS6
Nd
3.00 · 25.0%
Pu
2.00 · 16.7%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.2501
eV/atom
Corrected total energy
-102.1695
eV
Raw total energy
-98.1888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.2693
Total magnetisation
11.4173
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2PuS3 NdTh3S4 PuThS2

Computed at

2025-03-07 19:53:50

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: agm040784249).

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 agm040784249
data_agm040784249
_cell_length_a     9.01547
_cell_length_b     9.01547
_cell_length_c     8.07578
_cell_angle_alpha  76.90668
_cell_angle_beta   103.09332
_cell_angle_gamma  154.26906
_cell_volume       277.16822
_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
  Nd2 Nd 0.16686 0.83314 0.33318 1.00000
  Nd3 Nd 0.83314 0.16686 0.66682 1.00000
  Pu1 Pu 0.16716 0.83284 0.83398 1.00000
  Pu2 Pu 0.83284 0.16716 0.16602 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66646 0.33354 0.58991 1.00000
  S2 S 0.33065 0.66935 0.92301 1.00000
  S3 S 0.33354 0.66646 0.41009 1.00000
  S4 S 0.99777 0.00223 0.24936 1.00000
  S5 S 0.00223 0.99777 0.75064 1.00000
  S6 S 0.66935 0.33065 0.07699 1.00000
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