Navigation

HEAS Data Platform · Materials Science Database

Ce2Cu2PdS6

Alexandria ALEX

Alex-ID: agm004573232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2Cu2PdS6
Alex-ID
agm004573232
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.47
ų
Cell a
6.8578
Å
Cell b
6.8578
Å
Cell c
7.1294
Å
α angle
61.25
°
β angle
61.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu2PdS6
Ce
2.00 · 18.2%
Cu
2.00 · 18.2%
Pd
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3675
eV/atom
Formation energy
-1.1087
eV/atom
Corrected total energy
-62.3405
eV
Raw total energy
-58.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0138
Total magnetisation
1.4762
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ce7(Pd3S4)8 Ce3Cu2S7 CuS Ce(CuS)4

Computed at

2022-06-25 00:07:42.723524

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: agm004573232).

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 agm004573232
data_agm004573232
_cell_length_a     6.85775
_cell_length_b     6.85775
_cell_length_c     7.12937
_cell_angle_alpha  61.25248
_cell_angle_beta   61.25248
_cell_angle_gamma  60.00000
_cell_volume       241.47221
_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
  Ce1 Ce 0.79204 0.79204 0.62388 1.00000
  Ce2 Ce 0.20796 0.20796 0.37612 1.00000
  Cu1 Cu 0.41823 0.41823 0.74532 1.00000
  Cu2 Cu 0.58177 0.58177 0.25468 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75821 0.75821 0.27125 1.00000
  S2 S 0.21234 0.75821 0.27125 1.00000
  S3 S 0.75821 0.21234 0.27125 1.00000
  S4 S 0.24179 0.78766 0.72875 1.00000
  S5 S 0.78766 0.24179 0.72875 1.00000
  S6 S 0.24179 0.24179 0.72875 1.00000
Get direct link