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HEAS Data Platform · Materials Science Database

Nb6Fe16Si7

Alexandria ALEX

Alex-ID: agm003238548 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Nb6Fe16Si7
Alex-ID
agm003238548
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
353.95
ų
Cell a
7.9400
Å
Cell b
7.9400
Å
Cell c
7.9400
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Fe16Si7
Nb
6.00 · 20.7%
Fe
16.00 · 55.2%
Si
7.00 · 24.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4431
eV/atom
Corrected total energy
-246.6334
eV
Raw total energy
-246.6334
eV

Electronic Structure

Indirect band gap
0.0924
eV
Direct band gap
0.1262
eV
DOS at Fermi level
26.4484
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Nb6Fe16Si7

Computed at

2021-12-15 01:07:06.969861

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: agm003238548).

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 agm003238548
data_agm003238548
_cell_length_a     7.93996
_cell_length_b     7.93996
_cell_length_c     7.93996
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       353.94878
_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 0.79540 0.20460 0.79540 1.00000
  Nb2 Nb 0.79540 0.79540 0.20460 1.00000
  Nb3 Nb 0.20460 0.79540 0.20460 1.00000
  Nb4 Nb 0.20460 0.20460 0.79540 1.00000
  Nb5 Nb 0.20460 0.79540 0.79540 1.00000
  Nb6 Nb 0.79540 0.20460 0.20460 1.00000
  Fe1 Fe 0.85978 0.38007 0.38007 1.00000
  Fe2 Fe 0.61993 0.61993 0.14022 1.00000
  Fe3 Fe 0.38007 0.38007 0.85978 1.00000
  Fe4 Fe 0.82621 0.52137 0.82621 1.00000
  Fe5 Fe 0.82621 0.82621 0.82621 1.00000
  Fe6 Fe 0.82621 0.82621 0.52137 1.00000
  Fe7 Fe 0.38007 0.38007 0.38007 1.00000
  Fe8 Fe 0.14022 0.61993 0.61993 1.00000
  Fe9 Fe 0.61993 0.61993 0.61993 1.00000
  Fe10 Fe 0.17379 0.17379 0.17379 1.00000
  Fe11 Fe 0.17379 0.47863 0.17379 1.00000
  Fe12 Fe 0.52137 0.82621 0.82621 1.00000
  Fe13 Fe 0.61993 0.14022 0.61993 1.00000
  Fe14 Fe 0.17379 0.17379 0.47863 1.00000
  Fe15 Fe 0.38007 0.85978 0.38007 1.00000
  Fe16 Fe 0.47863 0.17379 0.17379 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.50000 0.50000 1.00000
  Si5 Si 0.00000 0.50000 0.50000 1.00000
  Si6 Si 0.00000 0.00000 0.50000 1.00000
  Si7 Si 0.50000 0.00000 0.50000 1.00000
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