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NdEr2(PuS2)3

Alexandria ALEX

Alex-ID: agm026203095 · Space group: C2/m (#12)

Basic Information

Formula
NdEr2(PuS2)3
Alex-ID
agm026203095
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.15
ų
Cell a
8.8580
Å
Cell b
8.8580
Å
Cell c
7.8961
Å
α angle
76.41
°
β angle
103.59
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2(PuS2)3
Nd
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-2.2252
eV/atom
Corrected total energy
-108.3608
eV
Raw total energy
-104.3800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
20.9670
Total magnetisation
5.7270
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Er3Pu2S5 ErPuS2 Nd2Pu3S5

Computed at

2025-01-22 02:24:38

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: agm026203095).

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 agm026203095
data_agm026203095
_cell_length_a     8.85797
_cell_length_b     8.85797
_cell_length_c     7.89614
_cell_angle_alpha  76.40585
_cell_angle_beta   103.59415
_cell_angle_gamma  154.36410
_cell_volume       260.14899
_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 0.50000 0.00000 1.00000
  Er1 Er 0.83543 0.16457 0.17237 1.00000
  Er2 Er 0.16457 0.83543 0.82763 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16619 0.83381 0.33263 1.00000
  Pu3 Pu 0.83381 0.16619 0.66737 1.00000
  S1 S 0.32852 0.67148 0.92173 1.00000
  S2 S 0.66777 0.33223 0.58668 1.00000
  S3 S 0.67148 0.32852 0.07827 1.00000
  S4 S 0.00181 0.99819 0.74344 1.00000
  S5 S 0.99819 0.00181 0.25656 1.00000
  S6 S 0.33223 0.66777 0.41332 1.00000
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