Navigation

HEAS Data Platform · Materials Science Database

Be2V2ZnNi5

Alexandria ALEX

Alex-ID: agm005140235 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2V2ZnNi5
Alex-ID
agm005140235
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
222.91
ų
Cell a
3.1003
Å
Cell b
8.4794
Å
Cell c
8.4794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2V2ZnNi5
Be
4.00 · 20.0%
V
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-115.1632
eV
Raw total energy
-115.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
18.7953
Total magnetisation
8.8862
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

V3Ni2 Be2VNi3 VNi2 ZnNi

Computed at

2022-07-14 16:14:01.476836

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: agm005140235).

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 agm005140235
data_agm005140235
_cell_length_a     3.10027
_cell_length_b     8.47939
_cell_length_c     8.47939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.90972
_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
  Be1 Be 0.00000 0.12041 0.62041 1.00000
  Be2 Be 0.00000 0.87959 0.37959 1.00000
  Be3 Be 0.00000 0.62041 0.87959 1.00000
  Be4 Be 0.00000 0.37959 0.12041 1.00000
  V1 V 0.00000 0.67625 0.17625 1.00000
  V2 V 0.00000 0.32375 0.82375 1.00000
  V3 V 0.00000 0.17625 0.32375 1.00000
  V4 V 0.00000 0.82375 0.67625 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.21320 0.06799 1.00000
  Ni2 Ni 0.50000 0.78680 0.93201 1.00000
  Ni3 Ni 0.50000 0.06799 0.78680 1.00000
  Ni4 Ni 0.50000 0.71320 0.43201 1.00000
  Ni5 Ni 0.50000 0.93201 0.21320 1.00000
  Ni6 Ni 0.50000 0.28680 0.56799 1.00000
  Ni7 Ni 0.50000 0.56799 0.71320 1.00000
  Ni8 Ni 0.50000 0.43201 0.28680 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
Get direct link