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Zn(FeS2)4

Alexandria ALEX

Alex-ID: agm005253735 · Space group: R-3m (#166)

Basic Information

Formula
Zn(FeS2)4
Alex-ID
agm005253735
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.63
ų
Cell a
7.2222
Å
Cell b
7.2222
Å
Cell c
7.2222
Å
α angle
53.78
°
β angle
53.78
°
γ angle
53.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(FeS2)4
Zn
1.00 · 7.7%
Fe
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-0.7326
eV/atom
Corrected total energy
-77.6723
eV
Raw total energy
-72.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.4008
Total magnetisation
7.4062
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

FeS FeS2 ZnS

Computed at

2023-05-06 14:30:30.168138

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: agm005253735).

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 agm005253735
data_agm005253735
_cell_length_a     7.22216
_cell_length_b     7.22216
_cell_length_c     7.22216
_cell_angle_alpha  53.77828
_cell_angle_beta   53.77828
_cell_angle_gamma  53.77828
_cell_volume       227.62943
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75781 0.75781 0.27137 1.00000
  S2 S 0.72863 0.24219 0.24219 1.00000
  S3 S 0.24219 0.24219 0.72863 1.00000
  S4 S 0.24219 0.72863 0.24219 1.00000
  S5 S 0.26356 0.26356 0.26356 1.00000
  S6 S 0.73644 0.73644 0.73644 1.00000
  S7 S 0.75781 0.27137 0.75781 1.00000
  S8 S 0.27137 0.75781 0.75781 1.00000
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