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Pu2Cu2RhS6

Alexandria ALEX

Alex-ID: agm004573243 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Cu2RhS6
Alex-ID
agm004573243
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.92
ų
Cell a
6.8982
Å
Cell b
6.8982
Å
Cell c
6.9939
Å
α angle
60.45
°
β angle
60.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu2RhS6
Pu
2.00 · 18.2%
Cu
2.00 · 18.2%
Rh
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3536
eV/atom
Formation energy
-0.9634
eV/atom
Corrected total energy
-79.6974
eV
Raw total energy
-75.7166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.0510
Total magnetisation
8.9798
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Cu(RhS2)2 Cu3S2 Pu2S3

Computed at

2022-06-25 00:25:53.028024

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: agm004573243).

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 agm004573243
data_agm004573243
_cell_length_a     6.89821
_cell_length_b     6.89821
_cell_length_c     6.99392
_cell_angle_alpha  60.45167
_cell_angle_beta   60.45167
_cell_angle_gamma  60.00000
_cell_volume       236.92451
_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 0.80169 0.80169 0.59494 1.00000
  Pu2 Pu 0.19831 0.19831 0.40506 1.00000
  Cu1 Cu 0.40330 0.40330 0.79009 1.00000
  Cu2 Cu 0.59670 0.59670 0.20991 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75964 0.75964 0.26121 1.00000
  S2 S 0.21951 0.75964 0.26121 1.00000
  S3 S 0.75964 0.21951 0.26121 1.00000
  S4 S 0.24036 0.78049 0.73879 1.00000
  S5 S 0.78049 0.24036 0.73879 1.00000
  S6 S 0.24036 0.24036 0.73879 1.00000
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