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V9Fe2Si

Alexandria ALEX

Alex-ID: agm044473682 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
V9Fe2Si
Alex-ID
agm044473682
Elements
3
Sites
24
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
303.67
ų
Cell a
4.6651
Å
Cell b
4.6581
Å
Cell c
13.9747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V9Fe2Si
V
18.00 · 75.0%
Fe
4.00 · 16.7%
Si
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-215.2632
eV
Raw total energy
-215.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
17.2727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_21_spg47

Decomposition

V12Fe3Si V12FeSi3

Computed at

2024-12-20 14:13:32

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: agm044473682).

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 agm044473682
data_agm044473682
_cell_length_a     4.66506
_cell_length_b     4.65810
_cell_length_c     13.97466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.67341
_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
  V1 V 0.00000 0.50000 0.24772 1.00000
  V2 V 0.00000 0.50000 0.58115 1.00000
  V3 V 0.00000 0.50000 0.91881 1.00000
  V4 V 0.50000 0.75103 0.00000 1.00000
  V5 V 0.50000 0.74584 0.33295 1.00000
  V6 V 0.50000 0.74584 0.66705 1.00000
  V7 V 0.25254 0.00000 0.16470 1.00000
  V8 V 0.25454 0.00000 0.50000 1.00000
  V9 V 0.25254 0.00000 0.83530 1.00000
  V10 V 0.00000 0.50000 0.08119 1.00000
  V11 V 0.00000 0.50000 0.41885 1.00000
  V12 V 0.00000 0.50000 0.75228 1.00000
  V13 V 0.50000 0.24897 0.00000 1.00000
  V14 V 0.50000 0.25416 0.33295 1.00000
  V15 V 0.50000 0.25416 0.66705 1.00000
  V16 V 0.74746 0.00000 0.16470 1.00000
  V17 V 0.74546 0.00000 0.50000 1.00000
  V18 V 0.74746 0.00000 0.83530 1.00000
  Fe1 Fe 0.50000 0.50000 0.16589 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.83411 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.33185 1.00000
  Si2 Si 0.00000 0.00000 0.66815 1.00000
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