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Na2Fe3S4

Alexandria ALEX

Alex-ID: agm005502484 · Space group: Cm (#8)

Basic Information

Formula
Na2Fe3S4
Alex-ID
agm005502484
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.94
ų
Cell a
7.6776
Å
Cell b
7.6776
Å
Cell c
6.6092
Å
α angle
65.54
°
β angle
65.54
°
γ angle
28.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Fe3S4
Na
2.00 · 22.2%
Fe
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.8649
eV/atom
Corrected total energy
-52.3196
eV
Raw total energy
-49.6658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
7.1279
Total magnetisation
3.4210
μB

Additional Information

Prototype ID

A2B3C4_67_spg8

Decomposition

FeS Na2S

Computed at

2023-03-19 14:14:43.118307

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: agm005502484).

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 agm005502484
data_agm005502484
_cell_length_a     7.67757
_cell_length_b     7.67757
_cell_length_c     6.60921
_cell_angle_alpha  65.53860
_cell_angle_beta   65.53860
_cell_angle_gamma  28.09994
_cell_volume       165.94022
_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 0.50913 0.50913 0.49304 1.00000
  Na2 Na 0.00170 0.00170 0.99799 1.00000
  Fe1 Fe 0.69125 0.69125 0.96948 1.00000
  Fe2 Fe 0.80247 0.80247 0.52627 1.00000
  Fe3 Fe 0.30545 0.30545 0.03411 1.00000
  S1 S 0.14179 0.14179 0.18327 1.00000
  S2 S 0.63829 0.63829 0.70730 1.00000
  S3 S 0.85571 0.85571 0.81062 1.00000
  S4 S 0.36315 0.36315 0.30366 1.00000
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