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Ce3Nd(PuS3)2

Alexandria ALEX

Alex-ID: agm034336969 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Nd(PuS3)2
Alex-ID
agm034336969
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.62
ų
Cell a
8.9666
Å
Cell b
8.9666
Å
Cell c
8.0295
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd(PuS3)2
Ce
3.00 · 25.0%
Nd
1.00 · 8.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.2826
eV/atom
Corrected total energy
-103.3938
eV
Raw total energy
-99.4131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
27.3519
Total magnetisation
13.4407
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2Pu3S5 Ce5PuS6 Ce3NdS4

Computed at

2025-01-07 03:27:04

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: agm034336969).

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 agm034336969
data_agm034336969
_cell_length_a     8.96660
_cell_length_b     8.96660
_cell_length_c     8.02952
_cell_angle_alpha  76.98723
_cell_angle_beta   103.01277
_cell_angle_gamma  154.17539
_cell_volume       273.61595
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83418 0.16582 0.16669 1.00000
  Ce3 Ce 0.16582 0.83418 0.83331 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.83307 0.16693 0.66632 1.00000
  Pu2 Pu 0.16693 0.83307 0.33368 1.00000
  S1 S 0.33216 0.66784 0.91059 1.00000
  S2 S 0.66855 0.33145 0.57856 1.00000
  S3 S 0.66784 0.33216 0.08941 1.00000
  S4 S 0.00209 0.99791 0.25336 1.00000
  S5 S 0.99791 0.00209 0.74664 1.00000
  S6 S 0.33145 0.66855 0.42144 1.00000
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