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Pu2ZrNiS5

Alexandria ALEX

Alex-ID: agm005158606 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu2ZrNiS5
Alex-ID
agm005158606
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
344.73
ų
Cell a
3.7188
Å
Cell b
8.2856
Å
Cell c
11.4810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZrNiS5
Pu
4.00 · 22.2%
Zr
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.8455
eV/atom
Corrected total energy
-160.4849
eV
Raw total energy
-153.8503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
33.6381
Total magnetisation
19.7494
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

ZrNiS2 Pu2S3

Computed at

2023-01-19 13:53:25.990997

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: agm005158606).

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 agm005158606
data_agm005158606
_cell_length_a     3.71878
_cell_length_b     8.28556
_cell_length_c     11.48095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96839
_cell_volume       344.73038
_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
  Pu1 Pu 0.89369 0.78738 0.84576 1.00000
  Pu2 Pu 0.12021 0.24042 0.69632 1.00000
  Pu3 Pu 0.10631 0.21262 0.34576 1.00000
  Pu4 Pu 0.87979 0.75958 0.19632 1.00000
  Zr1 Zr 0.82229 0.64458 0.52151 1.00000
  Zr2 Zr 0.17771 0.35542 0.02151 1.00000
  Ni1 Ni 0.56116 0.12232 0.92364 1.00000
  Ni2 Ni 0.43884 0.87768 0.42364 1.00000
  S1 S 0.34201 0.68402 0.01875 1.00000
  S2 S 0.69248 0.38496 0.86219 1.00000
  S3 S 0.50026 0.00053 0.75264 1.00000
  S4 S 0.30605 0.61210 0.68250 1.00000
  S5 S 0.97978 0.95955 0.52066 1.00000
  S6 S 0.65799 0.31598 0.51875 1.00000
  S7 S 0.30752 0.61504 0.36219 1.00000
  S8 S 0.49974 0.99947 0.25264 1.00000
  S9 S 0.69395 0.38790 0.18250 1.00000
  S10 S 0.02022 0.04045 0.02066 1.00000
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