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Al(VNi4)2

Alexandria ALEX

Alex-ID: agm005990572 · Space group: Immm (#71)

Basic Information

Formula
Al(VNi4)2
Alex-ID
agm005990572
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.28
ų
Cell a
3.8939
Å
Cell b
6.0348
Å
Cell c
6.5700
Å
α angle
117.34
°
β angle
107.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(VNi4)2
Al
1.00 · 9.1%
V
2.00 · 18.2%
Ni
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.1689
eV/atom
Corrected total energy
-70.1114
eV
Raw total energy
-70.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

AlVNi6 VNi2

Computed at

2023-09-24 16:26:14

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: agm005990572).

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 agm005990572
data_agm005990572
_cell_length_a     3.89391
_cell_length_b     6.03483
_cell_length_c     6.56996
_cell_angle_alpha  117.34102
_cell_angle_beta   107.23801
_cell_angle_gamma  90.00001
_cell_volume       129.28465
_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
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  V1 V 0.19773 0.69773 0.39547 1.00000
  V2 V 0.80227 0.30227 0.60453 1.00000
  Ni1 Ni 0.64659 0.85892 0.29319 1.00000
  Ni2 Ni 0.35340 0.56575 0.70680 1.00000
  Ni3 Ni 0.15933 0.15933 0.31866 1.00000
  Ni4 Ni 0.00000 0.29674 0.00001 1.00000
  Ni5 Ni 0.84067 0.84067 0.68134 1.00000
  Ni6 Ni 0.64660 0.43425 0.29320 1.00000
  Ni7 Ni 0.35341 0.14108 0.70681 1.00000
  Ni8 Ni 1.00000 0.70326 0.99999 1.00000
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