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ZnCr4CdS8

Alexandria ALEX

Alex-ID: agm005273387 · Space group: F-43m (#216)

Basic Information

Formula
ZnCr4CdS8
Alex-ID
agm005273387
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
263.67
ų
Cell a
7.1976
Å
Cell b
7.1976
Å
Cell c
7.1976
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr4CdS8
Zn
1.00 · 7.1%
Cr
4.00 · 28.6%
Cd
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.0979
eV/atom
Corrected total energy
-89.0861
eV
Raw total energy
-83.7784
eV

Electronic Structure

Indirect band gap
0.3115
eV
Direct band gap
0.6530
eV
DOS at Fermi level
1.7299
Total magnetisation
12.0007
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Cr2CdS4 Zn(CrS2)2

Computed at

2022-12-12 10:36:30.813047

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: agm005273387).

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 agm005273387
data_agm005273387
_cell_length_a     7.19764
_cell_length_b     7.19764
_cell_length_c     7.19764
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       263.66683
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.62432 0.12523 0.12523 1.00000
  Cr2 Cr 0.12523 0.62432 0.12523 1.00000
  Cr3 Cr 0.12523 0.12523 0.62432 1.00000
  Cr4 Cr 0.12523 0.12523 0.12523 1.00000
  Cd1 Cd 0.75000 0.75000 0.75000 1.00000
  S1 S 0.32694 0.89102 0.89102 1.00000
  S2 S 0.89102 0.32694 0.89102 1.00000
  S3 S 0.89102 0.89102 0.32694 1.00000
  S4 S 0.89102 0.89102 0.89102 1.00000
  S5 S 0.90725 0.36425 0.36425 1.00000
  S6 S 0.36425 0.90725 0.36425 1.00000
  S7 S 0.36425 0.36425 0.90725 1.00000
  S8 S 0.36425 0.36425 0.36425 1.00000
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