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HEAS Data Platform · Materials Science Database

ZnGa2Ni5

Alexandria ALEX

Alex-ID: agm005963619 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnGa2Ni5
Alex-ID
agm005963619
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.30
ų
Cell a
4.2036
Å
Cell b
4.2036
Å
Cell c
6.1580
Å
α angle
109.96
°
β angle
109.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2Ni5
Zn
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.2658
eV/atom
Corrected total energy
-38.3829
eV
Raw total energy
-38.3829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

GaNi2 ZnNi

Computed at

2023-09-02 10:34:21

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: agm005963619).

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 agm005963619
data_agm005963619
_cell_length_a     4.20364
_cell_length_b     4.20364
_cell_length_c     6.15795
_cell_angle_alpha  109.95720
_cell_angle_beta   109.95720
_cell_angle_gamma  89.99999
_cell_volume       95.29844
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.74342 0.74342 0.48684 1.00000
  Ga2 Ga 0.25658 0.25658 0.51316 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.87488 0.37488 0.74976 1.00000
  Ni3 Ni 0.37488 0.87488 0.74976 1.00000
  Ni4 Ni 0.12512 0.62512 0.25024 1.00000
  Ni5 Ni 0.62512 0.12512 0.25024 1.00000
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