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Pu2UNiS5

Alexandria ALEX

Alex-ID: agm005158668 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pu2UNiS5
Alex-ID
agm005158668
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
358.22
ų
Cell a
3.7652
Å
Cell b
8.2719
Å
Cell c
11.8117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2UNiS5
Pu
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-1.7593
eV/atom
Corrected total energy
-164.4137
eV
Raw total energy
-157.7791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
41.7647
Total magnetisation
-2.8464
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Pu2US5 Ni

Computed at

2023-01-19 13:53:14.947174

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: agm005158668).

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 agm005158668
data_agm005158668
_cell_length_a     3.76520
_cell_length_b     8.27185
_cell_length_c     11.81171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.15530
_cell_volume       358.22347
_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 0.88728 0.77455 0.84990 1.00000
  Pu2 Pu 0.11625 0.23251 0.69762 1.00000
  Pu3 Pu 0.11272 0.22545 0.34990 1.00000
  Pu4 Pu 0.88375 0.76749 0.19762 1.00000
  U1 U 0.81783 0.63567 0.52539 1.00000
  U2 U 0.18217 0.36433 0.02539 1.00000
  Ni1 Ni 0.55521 0.11042 0.91754 1.00000
  Ni2 Ni 0.44479 0.88958 0.41754 1.00000
  S1 S 0.34684 0.69368 0.02101 1.00000
  S2 S 0.68773 0.37547 0.86163 1.00000
  S3 S 0.49435 0.98870 0.75107 1.00000
  S4 S 0.30420 0.60839 0.68824 1.00000
  S5 S 0.98033 0.96066 0.51157 1.00000
  S6 S 0.65316 0.30632 0.52101 1.00000
  S7 S 0.31227 0.62453 0.36163 1.00000
  S8 S 0.50565 0.01130 0.25107 1.00000
  S9 S 0.69580 0.39161 0.18824 1.00000
  S10 S 0.01967 0.03934 0.01157 1.00000
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