Navigation

HEAS Data Platform · Materials Science Database

Nd2ErPuS4

Alexandria ALEX

Alex-ID: agm044018345 · Space group: Imma (#74)

Basic Information

Formula
Nd2ErPuS4
Alex-ID
agm044018345
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
359.12
ų
Cell a
7.9783
Å
Cell b
7.9783
Å
Cell c
7.9783
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErPuS4
Nd
4.00 · 25.0%
Er
2.00 · 12.5%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-2.2908
eV/atom
Corrected total energy
-126.5509
eV
Raw total energy
-121.2432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.6309
Total magnetisation
11.2184
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NdErPuS3 Nd3Er2PuS6 Nd2PuS3

Computed at

2025-02-26 04:11:06

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: agm044018345).

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 agm044018345
data_agm044018345
_cell_length_a     7.97828
_cell_length_b     7.97828
_cell_length_c     7.97828
_cell_angle_alpha  119.99580
_cell_angle_beta   119.99563
_cell_angle_gamma  90.00742
_cell_volume       359.12062
_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 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.74382 0.73646 0.49264 1.00000
  S2 S 0.74382 0.25118 0.00736 1.00000
  S3 S 0.25618 0.74882 0.99264 1.00000
  S4 S 0.25618 0.26354 0.50736 1.00000
  S5 S 0.74094 0.25333 0.48761 1.00000
  S6 S 0.26572 0.25333 0.01239 1.00000
  S7 S 0.73428 0.74667 0.98761 1.00000
  S8 S 0.25906 0.74667 0.51239 1.00000
Get direct link