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Nd2Sm3PuS6

Alexandria ALEX

Alex-ID: agm032117172 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3PuS6
Alex-ID
agm032117172
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.93
ų
Cell a
6.9612
Å
Cell b
6.9612
Å
Cell c
6.9721
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3PuS6
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.3237
eV/atom
Corrected total energy
-90.6961
eV
Raw total energy
-86.7153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.0014
Total magnetisation
5.7318
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm2PuS3 Nd2SmS3

Computed at

2024-11-27 05:46:36.836375

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: agm032117172).

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 agm032117172
data_agm032117172
_cell_length_a     6.96118
_cell_length_b     6.96118
_cell_length_c     6.97206
_cell_angle_alpha  80.43419
_cell_angle_beta   99.56581
_cell_angle_gamma  59.99357
_cell_volume       275.93465
_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 0.33282 0.33282 0.50000 1.00000
  Nd2 Nd 0.66718 0.66718 0.50000 1.00000
  Sm1 Sm 0.16991 0.16991 0.00000 1.00000
  Sm2 Sm 0.83009 0.83009 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.41109 0.91616 0.75125 1.00000
  S2 S 0.24298 0.75702 0.24677 1.00000
  S3 S 0.58891 0.08384 0.24875 1.00000
  S4 S 0.08384 0.58891 0.75125 1.00000
  S5 S 0.75702 0.24298 0.75323 1.00000
  S6 S 0.91616 0.41109 0.24875 1.00000
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