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V2Fe3Ni4

Alexandria ALEX

Alex-ID: agm005654611 · Space group: C2/m (#12)

Basic Information

Formula
V2Fe3Ni4
Alex-ID
agm005654611
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.44
ų
Cell a
3.5494
Å
Cell b
4.4601
Å
Cell c
7.4804
Å
α angle
74.27
°
β angle
76.28
°
γ angle
66.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Fe3Ni4
V
2.00 · 22.2%
Fe
3.00 · 33.3%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-67.8537
eV
Raw total energy
-67.8537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
9.0391
Total magnetisation
6.1513
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

V3Fe13 VFe7 VNi3

Computed at

2023-06-29 05:26:27.310696

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: agm005654611).

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 agm005654611
data_agm005654611
_cell_length_a     3.54942
_cell_length_b     4.46012
_cell_length_c     7.48045
_cell_angle_alpha  74.26588
_cell_angle_beta   76.27591
_cell_angle_gamma  66.55262
_cell_volume       103.44448
_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 0.33273 0.11096 0.22357 1.00000
  V2 V 0.66727 0.88904 0.77643 1.00000
  Fe1 Fe 0.33541 0.77241 0.55677 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.66459 0.22759 0.44323 1.00000
  Ni1 Ni 0.66784 0.55503 0.10929 1.00000
  Ni2 Ni 0.99757 0.33625 0.66862 1.00000
  Ni3 Ni 0.00243 0.66375 0.33138 1.00000
  Ni4 Ni 0.33216 0.44497 0.89071 1.00000
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