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HEAS Data Platform · Materials Science Database

VZn2Ni5

Alexandria ALEX

Alex-ID: agm005963745 · Space group: I4/mmm (#139)

Basic Information

Formula
VZn2Ni5
Alex-ID
agm005963745
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.29
ų
Cell a
3.6436
Å
Cell b
3.6436
Å
Cell c
7.4845
Å
α angle
104.09
°
β angle
104.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn2Ni5
V
1.00 · 12.5%
Zn
2.00 · 25.0%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-42.5203
eV
Raw total energy
-42.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

VNi3 ZnNi

Computed at

2023-09-05 15:18:34

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: agm005963745).

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 agm005963745
data_agm005963745
_cell_length_a     3.64363
_cell_length_b     3.64363
_cell_length_c     7.48446
_cell_angle_alpha  104.08807
_cell_angle_beta   104.08805
_cell_angle_gamma  90.00000
_cell_volume       93.29089
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.74729 0.74729 0.49459 1.00000
  Zn2 Zn 0.25271 0.25271 0.50541 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.87956 0.37956 0.75912 1.00000
  Ni3 Ni 0.37956 0.87956 0.75912 1.00000
  Ni4 Ni 0.12044 0.62044 0.24088 1.00000
  Ni5 Ni 0.62044 0.12044 0.24088 1.00000
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