Navigation

HEAS Data Platform · Materials Science Database

Nd2PuScS4

Alexandria ALEX

Alex-ID: agm004828992 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Nd2PuScS4
Alex-ID
agm004828992
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.22
ų
Cell a
3.9224
Å
Cell b
6.8178
Å
Cell c
6.8905
Å
α angle
109.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuScS4
Nd
2.00 · 25.0%
Pu
1.00 · 12.5%
Sc
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-2.2423
eV/atom
Corrected total energy
-64.6567
eV
Raw total energy
-62.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.3700
Total magnetisation
5.6466
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Nd2PuS3 ScS

Computed at

2023-01-31 00:51:42.917860

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: agm004828992).

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 agm004828992
data_agm004828992
_cell_length_a     3.92238
_cell_length_b     6.81780
_cell_length_c     6.89048
_cell_angle_alpha  109.00855
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.21710
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.23379 0.22696 1.00000
  S2 S 0.50000 0.76621 0.77304 1.00000
  S3 S 0.00000 0.24758 0.76715 1.00000
  S4 S 0.00000 0.75242 0.23285 1.00000
Get direct link