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VNi11

Alexandria ALEX

Alex-ID: agm063449558 · Space group: Cmmm (#65)

Basic Information

Formula
VNi11
Alex-ID
agm063449558
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
131.57
ų
Cell a
5.5698
Å
Cell b
5.5698
Å
Cell c
7.0700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi11
V
1.00 · 8.3%
Ni
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.0748
eV/atom
Corrected total energy
-73.6390
eV
Raw total energy
-73.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
18.2297
Total magnetisation
3.5436
μB

Additional Information

Prototype ID

AB11_66_spg1

Decomposition

VNi8 Ni

Computed at

2024-11-26 15:29:10.377965

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: agm063449558).

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 agm063449558
data_agm063449558
_cell_length_a     5.56975
_cell_length_b     5.56975
_cell_length_c     7.06996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13965
_cell_volume       131.56602
_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 0.50000 0.00000 1.00000
  Ni1 Ni 0.16490 0.83510 0.50000 1.00000
  Ni2 Ni 0.83468 0.16532 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.16532 0.83468 0.00000 1.00000
  Ni5 Ni 0.83510 0.16490 0.50000 1.00000
  Ni6 Ni 0.33308 0.66692 0.25054 1.00000
  Ni7 Ni 0.33308 0.66692 0.74946 1.00000
  Ni8 Ni 0.00000 0.00000 0.75200 1.00000
  Ni9 Ni 0.00000 0.00000 0.24800 1.00000
  Ni10 Ni 0.66692 0.33308 0.25054 1.00000
  Ni11 Ni 0.66692 0.33308 0.74946 1.00000
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