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HEAS Data Platform · Materials Science Database

V(FeNi)2

Alexandria ALEX

Alex-ID: agm003026558 · Space group: P4/mbm (#127)

Basic Information

Formula
V(FeNi)2
Alex-ID
agm003026558
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
120.03
ų
Cell a
6.8760
Å
Cell b
6.8760
Å
Cell c
2.5387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(FeNi)2
Ni
4.00 · 40.0%
Fe
4.00 · 40.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
0.0832
eV/atom
Corrected total energy
-74.3915
eV
Raw total energy
-74.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1568
Total magnetisation
8.5259
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

V3Fe13 VFe7 VNi3

Computed at

2020-06-28 21:48:36

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: agm003026558).

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 agm003026558
data_agm003026558
_cell_length_a     6.87600
_cell_length_b     6.87600
_cell_length_c     2.53867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.02681
_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
  Ni1 Ni 0.37536 0.87536 0.00000 1.00000
  Ni2 Ni 0.87536 0.62464 0.00000 1.00000
  Ni3 Ni 0.62464 0.12464 0.00000 1.00000
  Ni4 Ni 0.12464 0.37536 0.00000 1.00000
  Fe1 Fe 0.17192 0.67192 0.50000 1.00000
  Fe2 Fe 0.67192 0.82808 0.50000 1.00000
  Fe3 Fe 0.82808 0.32808 0.50000 1.00000
  Fe4 Fe 0.32808 0.17192 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
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