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Nb2FeS

Alexandria ALEX

Alex-ID: agm002883530 · Space group: I-42d (#122)

Basic Information

Formula
Nb2FeS
Alex-ID
agm002883530
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.46
ų
Cell a
5.4371
Å
Cell b
5.4371
Å
Cell c
6.7901
Å
α angle
66.40
°
β angle
66.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeS
S
2.00 · 25.0%
Nb
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9371
eV/atom
Formation energy
0.1984
eV/atom
Corrected total energy
-63.8723
eV
Raw total energy
-62.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
8.3873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Nb9(FeS3)2 Nb6Fe7 NbFe2

Computed at

2016-12-30 14:53:31

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: agm002883530).

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 agm002883530
data_agm002883530
_cell_length_a     5.43711
_cell_length_b     5.43711
_cell_length_c     6.79013
_cell_angle_alpha  66.39879
_cell_angle_beta   66.39879
_cell_angle_gamma  90.00000
_cell_volume       165.45518
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.64177 0.12500 0.25000 1.00000
  Nb2 Nb 0.10823 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.35823 0.75000 1.00000
  Nb4 Nb 0.87500 0.89177 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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