Navigation

HEAS Data Platform · Materials Science Database

Cs2PuCu3S5

Alexandria ALEX

Alex-ID: agm019898657 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cs2PuCu3S5
Alex-ID
agm019898657
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
551.74
ų
Cell a
3.9869
Å
Cell b
17.9930
Å
Cell c
7.9484
Å
α angle
90.00
°
β angle
104.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuCu3S5
Cs
4.00 · 18.2%
Pu
2.00 · 9.1%
Cu
6.00 · 27.3%
S
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.2139
eV/atom
Corrected total energy
-125.0288
eV
Raw total energy
-118.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
18.1088
Total magnetisation
6.3163
μB

Additional Information

Prototype ID

AB2C3D5_45_spg63

Decomposition

Cs2S3 Cs2S5 CsPuCuS3 CsCu3S2

Computed at

2025-01-25 08:25:13

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: agm019898657).

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 agm019898657
data_agm019898657
_cell_length_a     3.98689
_cell_length_b     17.99299
_cell_length_c     7.94838
_cell_angle_alpha  90.00000
_cell_angle_beta   104.61499
_cell_angle_gamma  90.00000
_cell_volume       551.73581
_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
  Cs1 Cs 0.76394 0.36912 0.02326 1.00000
  Cs2 Cs 0.23606 0.63088 0.97674 1.00000
  Cs3 Cs 0.23606 0.86912 0.97674 1.00000
  Cs4 Cs 0.76394 0.13088 0.02326 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.45733 0.75000 0.41707 1.00000
  Cu2 Cu 0.03877 0.35761 0.57393 1.00000
  Cu3 Cu 0.96123 0.85761 0.42607 1.00000
  Cu4 Cu 0.96123 0.64239 0.42607 1.00000
  Cu5 Cu 0.54267 0.25000 0.58293 1.00000
  Cu6 Cu 0.03877 0.14239 0.57393 1.00000
  S1 S 0.54667 0.64196 0.59520 1.00000
  S2 S 0.45333 0.14196 0.40480 1.00000
  S3 S 0.88656 0.53156 0.27525 1.00000
  S4 S 0.45333 0.35804 0.40480 1.00000
  S5 S 0.11344 0.03156 0.72475 1.00000
  S6 S 0.88656 0.96844 0.27525 1.00000
  S7 S 0.12618 0.25000 0.74869 1.00000
  S8 S 0.87382 0.75000 0.25131 1.00000
  S9 S 0.11344 0.46844 0.72475 1.00000
  S10 S 0.54667 0.85804 0.59520 1.00000
Get direct link