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V2ZnNi4

Alexandria ALEX

Alex-ID: agm003459282 · Space group: P1 (#1)

Basic Information

Formula
V2ZnNi4
Alex-ID
agm003459282
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.07
ų
Cell a
4.5282
Å
Cell b
7.5371
Å
Cell c
6.5505
Å
α angle
115.93
°
β angle
90.42
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ZnNi4
V
4.00 · 28.6%
Zn
2.00 · 14.3%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1249
eV/atom
Corrected total energy
-87.0509
eV
Raw total energy
-87.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
10.4505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1724_spg1

Decomposition

V3Ni2 ZnNi VNi2

Computed at

2022-02-20 09:37:37.322128

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: agm003459282).

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 agm003459282
data_agm003459282
_cell_length_a     4.52820
_cell_length_b     7.53715
_cell_length_c     6.55045
_cell_angle_alpha  115.92788
_cell_angle_beta   90.42311
_cell_angle_gamma  119.80653
_cell_volume       167.07304
_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 0.81894 0.19850 0.68272 1.00000
  V2 V 0.56749 0.90354 0.24949 1.00000
  V3 V 0.57724 0.34803 0.23980 1.00000
  V4 V 0.34288 0.62878 0.83629 1.00000
  Zn1 Zn 0.19171 0.76756 0.53373 1.00000
  Zn2 Zn 0.06009 0.90144 0.95606 1.00000
  Ni1 Ni 0.07757 0.34364 0.41000 1.00000
  Ni2 Ni 0.19745 0.47633 0.12566 1.00000
  Ni3 Ni 0.69017 0.47029 0.64964 1.00000
  Ni4 Ni 0.69436 0.77007 0.53176 1.00000
  Ni5 Ni 0.20040 0.05972 0.40198 1.00000
  Ni6 Ni 0.31898 0.19923 0.82619 1.00000
  Ni7 Ni 0.69244 0.05690 0.95462 1.00000
  Ni8 Ni 0.82030 0.62596 0.10207 1.00000
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