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Nb2FeSe4

Alexandria ALEX

Alex-ID: agm005267372 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Nb2FeSe4
Alex-ID
agm005267372
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
573.41
ų
Cell a
7.2389
Å
Cell b
7.2389
Å
Cell c
12.6354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeSe4
Nb
8.00 · 28.6%
Fe
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.5751
eV/atom
Corrected total energy
-186.3598
eV
Raw total energy
-186.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8179
Total magnetisation
10.5343
μB

Additional Information

Prototype ID

AB2C4_492_spg194

Decomposition

Nb4FeSe8 Fe

Computed at

2023-05-11 05:46:29.479717

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: agm005267372).

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 agm005267372
data_agm005267372
_cell_length_a     7.23887
_cell_length_b     7.23887
_cell_length_c     12.63540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       573.40517
_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
  Nb1 Nb 0.00000 0.00000 0.25000 1.00000
  Nb2 Nb 0.00000 0.00000 0.75000 1.00000
  Nb3 Nb 0.47416 0.94831 0.25000 1.00000
  Nb4 Nb 0.47416 0.52584 0.25000 1.00000
  Nb5 Nb 0.05169 0.52584 0.25000 1.00000
  Nb6 Nb 0.52584 0.05169 0.75000 1.00000
  Nb7 Nb 0.52584 0.47416 0.75000 1.00000
  Nb8 Nb 0.94831 0.47416 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.66667 0.33333 0.25000 1.00000
  Fe4 Fe 0.33333 0.66667 0.75000 1.00000
  Se1 Se 0.83322 0.66645 0.12278 1.00000
  Se2 Se 0.83322 0.16678 0.12278 1.00000
  Se3 Se 0.33355 0.16678 0.12278 1.00000
  Se4 Se 0.16678 0.33355 0.87722 1.00000
  Se5 Se 0.16678 0.83322 0.87722 1.00000
  Se6 Se 0.66645 0.83322 0.87722 1.00000
  Se7 Se 0.16678 0.33355 0.62278 1.00000
  Se8 Se 0.16678 0.83322 0.62278 1.00000
  Se9 Se 0.66645 0.83322 0.62278 1.00000
  Se10 Se 0.83322 0.66645 0.37722 1.00000
  Se11 Se 0.83322 0.16678 0.37722 1.00000
  Se12 Se 0.33355 0.16678 0.37722 1.00000
  Se13 Se 0.66667 0.33333 0.60117 1.00000
  Se14 Se 0.33333 0.66667 0.39883 1.00000
  Se15 Se 0.33333 0.66667 0.10117 1.00000
  Se16 Se 0.66667 0.33333 0.89883 1.00000
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