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Zr2FeS4

Alexandria ALEX

Alex-ID: agm005266170 · Space group: Cm (#8)

Basic Information

Formula
Zr2FeS4
Alex-ID
agm005266170
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.96
ų
Cell a
3.6835
Å
Cell b
7.0033
Å
Cell c
6.3142
Å
α angle
63.22
°
β angle
90.01
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2FeS4
Zr
2.00 · 28.6%
Fe
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.6637
eV/atom
Corrected total energy
-53.7148
eV
Raw total energy
-51.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0794
eV
DOS at Fermi level
1.4558
Total magnetisation
2.0045
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

ZrS2 Fe

Computed at

2024-10-08 17:53:37

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: agm005266170).

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 agm005266170
data_agm005266170
_cell_length_a     3.68353
_cell_length_b     7.00333
_cell_length_c     6.31417
_cell_angle_alpha  63.21933
_cell_angle_beta   90.00727
_cell_angle_gamma  105.25104
_cell_volume       138.96183
_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
  Zr1 Zr 0.49916 0.99816 0.49285 1.00000
  Zr2 Zr 0.99434 0.98851 0.01707 1.00000
  Fe1 Fe 0.31724 0.63485 0.34848 1.00000
  S1 S 0.62348 0.24682 0.04283 1.00000
  S2 S 0.12326 0.24647 0.54131 1.00000
  S3 S 0.37272 0.74536 0.95309 1.00000
  S4 S 0.86484 0.72983 0.47602 1.00000
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