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Nb2V2Fe5Si

Alexandria ALEX

Alex-ID: agm005133640 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2V2Fe5Si
Alex-ID
agm005133640
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
257.19
ų
Cell a
2.8050
Å
Cell b
9.5755
Å
Cell c
9.5755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V2Fe5Si
Nb
4.00 · 20.0%
V
4.00 · 20.0%
Fe
10.00 · 50.0%
Si
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2997
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-172.3842
eV
Raw total energy
-172.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8206
Total magnetisation
0.5330
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

V5Fe3 Nb2Fe3Si VFe3

Computed at

2022-07-15 06:28:47.856752

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: agm005133640).

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 agm005133640
data_agm005133640
_cell_length_a     2.80496
_cell_length_b     9.57547
_cell_length_c     9.57547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.18603
_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 0.67616 0.17616 1.00000
  Nb2 Nb 0.00000 0.32384 0.82384 1.00000
  Nb3 Nb 0.00000 0.17616 0.32384 1.00000
  Nb4 Nb 0.00000 0.82384 0.67616 1.00000
  V1 V 0.00000 0.13670 0.63670 1.00000
  V2 V 0.00000 0.86330 0.36330 1.00000
  V3 V 0.00000 0.63670 0.86330 1.00000
  V4 V 0.00000 0.36330 0.13670 1.00000
  Fe1 Fe 0.50000 0.19280 0.04638 1.00000
  Fe2 Fe 0.50000 0.80720 0.95362 1.00000
  Fe3 Fe 0.50000 0.04638 0.80720 1.00000
  Fe4 Fe 0.50000 0.69280 0.45362 1.00000
  Fe5 Fe 0.50000 0.95362 0.19280 1.00000
  Fe6 Fe 0.50000 0.30720 0.54638 1.00000
  Fe7 Fe 0.50000 0.54638 0.69280 1.00000
  Fe8 Fe 0.50000 0.45362 0.30720 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
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