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HEAS Data Platform · Materials Science Database

V12Fe3Ni

Alexandria ALEX

Alex-ID: agm046447005 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
V12Fe3Ni
Alex-ID
agm046447005
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
201.72
ų
Cell a
4.6600
Å
Cell b
4.6594
Å
Cell c
9.2905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12Fe3Ni
V
12.00 · 75.0%
Fe
3.00 · 18.8%
Ni
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-143.3520
eV
Raw total energy
-143.3520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
13.8280
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C12_4_spg47

Decomposition

V12Fe3Ni

Computed at

2025-01-29 17:21:06

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: agm046447005).

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 agm046447005
data_agm046447005
_cell_length_a     4.65996
_cell_length_b     4.65941
_cell_length_c     9.29050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.72176
_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 0.50000 0.00000 0.87468 1.00000
  V2 V 0.50000 0.00000 0.37383 1.00000
  V3 V 0.00000 0.24939 0.50000 1.00000
  V4 V 0.00000 0.24780 0.00000 1.00000
  V5 V 0.75064 0.50000 0.74714 1.00000
  V6 V 0.75064 0.50000 0.25286 1.00000
  V7 V 0.50000 0.00000 0.62617 1.00000
  V8 V 0.50000 0.00000 0.12532 1.00000
  V9 V 0.00000 0.75061 0.50000 1.00000
  V10 V 0.00000 0.75220 0.00000 1.00000
  V11 V 0.24936 0.50000 0.74714 1.00000
  V12 V 0.24936 0.50000 0.25286 1.00000
  Fe1 Fe 0.00000 0.00000 0.75126 1.00000
  Fe2 Fe 0.00000 0.00000 0.24874 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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