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ZnCr2(SeS)2

Alexandria ALEX

Alex-ID: agm005283758 · Space group: F-43m (#216)

Basic Information

Formula
ZnCr2(SeS)2
Alex-ID
agm005283758
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
274.76
ų
Cell a
7.2972
Å
Cell b
7.2972
Å
Cell c
7.2972
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr2(SeS)2
Zn
2.00 · 14.3%
Cr
4.00 · 28.6%
Se
4.00 · 28.6%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.8457
eV/atom
Corrected total energy
-83.3623
eV
Raw total energy
-80.7084
eV

Electronic Structure

Indirect band gap
0.0572
eV
Direct band gap
0.2292
eV
DOS at Fermi level
5.2542
Total magnetisation
11.9772
μB

Additional Information

Prototype ID

AB2C2D2_87_spg216

Decomposition

Zn(CrSe2)2 Zn(CrS2)2

Computed at

2023-05-06 20:28:15.831826

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: agm005283758).

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 agm005283758
data_agm005283758
_cell_length_a     7.29716
_cell_length_b     7.29716
_cell_length_c     7.29716
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       274.75575
_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 0.25000 0.25000 0.25000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.36191 0.87936 0.87936 1.00000
  Cr2 Cr 0.87936 0.36191 0.87936 1.00000
  Cr3 Cr 0.87936 0.87936 0.87936 1.00000
  Cr4 Cr 0.87936 0.87936 0.36191 1.00000
  Se1 Se 0.09347 0.63551 0.63551 1.00000
  Se2 Se 0.63551 0.09347 0.63551 1.00000
  Se3 Se 0.63551 0.63551 0.63551 1.00000
  Se4 Se 0.63551 0.63551 0.09347 1.00000
  S1 S 0.65718 0.11427 0.11427 1.00000
  S2 S 0.11427 0.65718 0.11427 1.00000
  S3 S 0.11427 0.11427 0.11427 1.00000
  S4 S 0.11427 0.11427 0.65718 1.00000
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