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NdEr2PuS4

Alexandria ALEX

Alex-ID: agm031024121 · Space group: Imma (#74)

Basic Information

Formula
NdEr2PuS4
Alex-ID
agm031024121
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
346.10
ų
Cell a
7.8808
Å
Cell b
7.8808
Å
Cell c
7.8808
Å
α angle
120.02
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2PuS4
Nd
2.00 · 12.5%
Er
4.00 · 25.0%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-2.2780
eV/atom
Corrected total energy
-125.9277
eV
Raw total energy
-120.6201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.5277
Total magnetisation
11.5970
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Nd3Er2PuS6 Er2PuS3

Computed at

2025-02-28 20:33:11

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: agm031024121).

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 agm031024121
data_agm031024121
_cell_length_a     7.88085
_cell_length_b     7.88085
_cell_length_c     7.88085
_cell_angle_alpha  120.01602
_cell_angle_beta   119.98644
_cell_angle_gamma  89.99787
_cell_volume       346.09506
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 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
  S1 S 0.25058 0.25580 0.99479 1.00000
  S2 S 0.76101 0.25580 0.50521 1.00000
  S3 S 0.23899 0.74420 0.49479 1.00000
  S4 S 0.74942 0.74420 0.00521 1.00000
  S5 S 0.24708 0.25896 0.51188 1.00000
  S6 S 0.24708 0.73520 0.98812 1.00000
  S7 S 0.75292 0.26480 0.01188 1.00000
  S8 S 0.75292 0.74104 0.48812 1.00000
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