Navigation

HEAS Data Platform · Materials Science Database

V2FeNi

Alexandria ALEX

Alex-ID: agm005804048 · Space group: P2_1/m (#11)

Basic Information

Formula
V2FeNi
Alex-ID
agm005804048
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
96.62
ų
Cell a
2.5321
Å
Cell b
4.1427
Å
Cell c
9.2653
Å
α angle
90.00
°
β angle
96.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeNi
V
4.00 · 50.0%
Fe
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-65.4082
eV
Raw total energy
-65.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.0743
Total magnetisation
2.2183
μB

Additional Information

Prototype ID

ABC2_1005_spg63

Decomposition

V5Fe3 VFe3 VNi2

Computed at

2023-07-14 18:12:22.296927

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: agm005804048).

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 agm005804048
data_agm005804048
_cell_length_a     2.53207
_cell_length_b     4.14268
_cell_length_c     9.26533
_cell_angle_alpha  90.00005
_cell_angle_beta   96.19083
_cell_angle_gamma  89.99657
_cell_volume       96.62235
_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 0.07948 0.24996 0.70868 1.00000
  V2 V 0.92052 0.75004 0.29132 1.00000
  V3 V 0.64513 0.25001 0.43569 1.00000
  V4 V 0.35487 0.74999 0.56431 1.00000
  Fe1 Fe 0.27158 0.25004 0.19122 1.00000
  Fe2 Fe 0.72842 0.74996 0.80878 1.00000
  Ni1 Ni 0.71543 0.24999 0.96088 1.00000
  Ni2 Ni 0.28457 0.75001 0.03912 1.00000
Get direct link