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V11Fe2

Alexandria ALEX

Alex-ID: agm011920486 · Space group: P-1 (#2)

Basic Information

Formula
V11Fe2
Alex-ID
agm011920486
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.13
ų
Cell a
4.8653
Å
Cell b
6.3753
Å
Cell c
6.4759
Å
α angle
61.96
°
β angle
69.82
°
γ angle
77.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V11Fe2
V
11.00 · 84.6%
Fe
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-118.4053
eV
Raw total energy
-118.4052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6141
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B11_19_spg2

Decomposition

V5Fe V7Fe

Computed at

2025-03-02 05:02:10

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: agm011920486).

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 agm011920486
data_agm011920486
_cell_length_a     4.86526
_cell_length_b     6.37532
_cell_length_c     6.47588
_cell_angle_alpha  61.95684
_cell_angle_beta   69.81876
_cell_angle_gamma  77.93217
_cell_volume       166.13258
_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 0.50000 1.00000
  V2 V 0.23349 0.95466 0.11660 1.00000
  V3 V 0.76651 0.04534 0.88340 1.00000
  V4 V 0.38504 0.27156 0.19142 1.00000
  V5 V 0.61496 0.72844 0.80858 1.00000
  V6 V 0.93275 0.34758 0.95786 1.00000
  V7 V 0.06725 0.65242 0.04214 1.00000
  V8 V 0.84319 0.19791 0.42123 1.00000
  V9 V 0.30981 0.11854 0.65418 1.00000
  V10 V 0.69019 0.88146 0.34582 1.00000
  V11 V 0.15681 0.80209 0.57877 1.00000
  Fe1 Fe 0.53970 0.57787 0.26334 1.00000
  Fe2 Fe 0.46030 0.42213 0.73666 1.00000
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