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Na4Zr3FeS8

Alexandria ALEX

Alex-ID: agm004728071 · Space group: R-3m (#166)

Basic Information

Formula
Na4Zr3FeS8
Alex-ID
agm004728071
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.74
ų
Cell a
7.3862
Å
Cell b
7.9807
Å
Cell c
7.3883
Å
α angle
117.59
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Zr3FeS8
Na
4.00 · 25.0%
Zr
3.00 · 18.8%
Fe
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-1.6290
eV/atom
Corrected total energy
-98.4667
eV
Raw total energy
-93.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
8.4422
Total magnetisation
3.4452
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Na(ZrS2)4 Na2ZrS3 Fe FeS

Computed at

2023-02-04 19:39:35.695172

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: agm004728071).

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 agm004728071
data_agm004728071
_cell_length_a     7.38616
_cell_length_b     7.98069
_cell_length_c     7.38826
_cell_angle_alpha  117.59010
_cell_angle_beta   119.99061
_cell_angle_gamma  90.00000
_cell_volume       318.74090
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23704 0.71817 0.98128 1.00000
  S2 S 0.23716 0.71828 0.47431 1.00000
  S3 S 0.25812 0.27449 0.51625 1.00000
  S4 S 0.74423 0.71817 0.98128 1.00000
  S5 S 0.25577 0.28183 0.01872 1.00000
  S6 S 0.74188 0.72551 0.48375 1.00000
  S7 S 0.76284 0.28172 0.52569 1.00000
  S8 S 0.76296 0.28183 0.01872 1.00000
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