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CeNd(PuS2)2

Alexandria ALEX

Alex-ID: agm045496598 · Space group: Imma (#74)

Basic Information

Formula
CeNd(PuS2)2
Alex-ID
agm045496598
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
362.19
ų
Cell a
8.0003
Å
Cell b
8.0003
Å
Cell c
8.0003
Å
α angle
120.01
°
β angle
119.95
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(PuS2)2
Ce
2.00 · 12.5%
Nd
2.00 · 12.5%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.2417
eV/atom
Corrected total energy
-147.6270
eV
Raw total energy
-142.3193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
35.8985
Total magnetisation
23.7623
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Nd2Pu3S5 Ce2PuS3

Computed at

2025-01-22 00:32:51

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: agm045496598).

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 agm045496598
data_agm045496598
_cell_length_a     8.00031
_cell_length_b     8.00031
_cell_length_c     8.00031
_cell_angle_alpha  120.01271
_cell_angle_beta   119.94609
_cell_angle_gamma  90.03569
_cell_volume       362.19371
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25499 0.74746 0.50753 1.00000
  S2 S 0.73993 0.74746 0.99247 1.00000
  S3 S 0.26007 0.25254 0.00753 1.00000
  S4 S 0.74501 0.25254 0.49247 1.00000
  S5 S 0.25381 0.25937 0.50556 1.00000
  S6 S 0.25381 0.74824 0.99444 1.00000
  S7 S 0.74619 0.25176 0.00556 1.00000
  S8 S 0.74619 0.74063 0.49444 1.00000
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