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Pu(CuS)2

Alexandria ALEX

Alex-ID: agm003404129 · Space group: Fddd (#70)

Basic Information

Formula
Pu(CuS)2
Alex-ID
agm003404129
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
177.16
ų
Cell a
6.3746
Å
Cell b
6.3746
Å
Cell c
6.0428
Å
α angle
116.15
°
β angle
116.15
°
γ angle
99.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuS)2
Pu
2.00 · 20.0%
Cu
4.00 · 40.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
-0.8718
eV/atom
Corrected total energy
-70.5311
eV
Raw total energy
-67.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9911
Total magnetisation
11.8577
μB

Additional Information

Prototype ID

AB2C2_1806_spg15

Decomposition

Cu3S2 Pu2S3 Cu

Computed at

2022-02-12 01:05:10.647312

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: agm003404129).

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 agm003404129
data_agm003404129
_cell_length_a     6.37463
_cell_length_b     6.37463
_cell_length_c     6.04283
_cell_angle_alpha  116.15449
_cell_angle_beta   116.15449
_cell_angle_gamma  99.46177
_cell_volume       177.15784
_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 0.12502 0.87498 0.25000 1.00000
  Pu2 Pu 0.87498 0.12502 0.75000 1.00000
  Cu1 Cu 0.76742 0.51710 0.53459 1.00000
  Cu2 Cu 0.48290 0.23258 0.96541 1.00000
  Cu3 Cu 0.51710 0.76742 0.03459 1.00000
  Cu4 Cu 0.23258 0.48290 0.46541 1.00000
  S1 S 0.41185 0.58815 0.25000 1.00000
  S2 S 0.83831 0.16169 0.25000 1.00000
  S3 S 0.16169 0.83831 0.75000 1.00000
  S4 S 0.58815 0.41185 0.75000 1.00000
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