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Cr8Cu3PdS16

Alexandria ALEX

Alex-ID: agm021018744 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cr8Cu3PdS16
Alex-ID
agm021018744
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
481.72
ų
Cell a
12.1022
Å
Cell b
12.1022
Å
Cell c
12.1022
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Cu3PdS16
Cr
8.00 · 28.6%
Cu
3.00 · 10.7%
Pd
1.00 · 3.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.9900
eV/atom
Corrected total energy
-188.4183
eV
Raw total energy
-177.8029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
15.5084
Total magnetisation
19.5825
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Cr2CuS4 Cr2S3 PdS

Computed at

2024-09-22 01:16:40.092050

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: agm021018744).

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 agm021018744
data_agm021018744
_cell_length_a     12.10221
_cell_length_b     12.10221
_cell_length_c     12.10221
_cell_angle_alpha  33.53037
_cell_angle_beta   33.53037
_cell_angle_gamma  33.53037
_cell_volume       481.71736
_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
  Cr1 Cr 0.50107 0.50107 0.50107 1.00000
  Cr2 Cr 0.99989 0.99989 0.99989 1.00000
  Cr3 Cr 0.75111 0.24821 0.24821 1.00000
  Cr4 Cr 0.25382 0.74864 0.74864 1.00000
  Cr5 Cr 0.24821 0.75111 0.24821 1.00000
  Cr6 Cr 0.74864 0.25382 0.74864 1.00000
  Cr7 Cr 0.24821 0.24821 0.75111 1.00000
  Cr8 Cr 0.74864 0.74864 0.25382 1.00000
  Cu1 Cu 0.31237 0.31237 0.31237 1.00000
  Cu2 Cu 0.68774 0.68774 0.68774 1.00000
  Cu3 Cu 0.18711 0.18711 0.18711 1.00000
  Pd1 Pd 0.81260 0.81260 0.81260 1.00000
  S1 S 0.37857 0.37857 0.37857 1.00000
  S2 S 0.88140 0.88140 0.88140 1.00000
  S3 S 0.15470 0.60709 0.60709 1.00000
  S4 S 0.64488 0.11301 0.11301 1.00000
  S5 S 0.60709 0.15470 0.60709 1.00000
  S6 S 0.11301 0.64488 0.11301 1.00000
  S7 S 0.60709 0.60709 0.15470 1.00000
  S8 S 0.11301 0.11301 0.64488 1.00000
  S9 S 0.12051 0.12051 0.12051 1.00000
  S10 S 0.62160 0.62160 0.62160 1.00000
  S11 S 0.35575 0.88641 0.88641 1.00000
  S12 S 0.85541 0.38672 0.38672 1.00000
  S13 S 0.88641 0.35575 0.88641 1.00000
  S14 S 0.38672 0.85541 0.38672 1.00000
  S15 S 0.88641 0.88641 0.35575 1.00000
  S16 S 0.38672 0.38672 0.85541 1.00000
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