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Zn2Ga3Ni7

Alexandria ALEX

Alex-ID: agm005605037 · Space group: Fmmm (#69)

Basic Information

Formula
Zn2Ga3Ni7
Alex-ID
agm005605037
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
143.78
ų
Cell a
4.2987
Å
Cell b
4.2977
Å
Cell c
8.6658
Å
α angle
107.62
°
β angle
107.64
°
γ angle
76.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ga3Ni7
Zn
2.00 · 16.7%
Ga
3.00 · 25.0%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-55.8857
eV
Raw total energy
-55.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_200_spg69

Decomposition

Ga3Ni5 Zn5GaNi6 GaNi2

Computed at

2023-06-13 15:40:28.938634

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: agm005605037).

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 agm005605037
data_agm005605037
_cell_length_a     4.29865
_cell_length_b     4.29770
_cell_length_c     8.66577
_cell_angle_alpha  107.62379
_cell_angle_beta   107.63751
_cell_angle_gamma  76.87475
_cell_volume       143.78431
_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 0.66791 0.66795 0.33556 1.00000
  Zn2 Zn 0.33209 0.33205 0.66444 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.16090 0.16092 0.32189 1.00000
  Ga3 Ga 0.83910 0.83908 0.67811 1.00000
  Ni1 Ni 0.74992 0.25012 0.50000 1.00000
  Ni2 Ni 0.25008 0.74988 0.50000 1.00000
  Ni3 Ni 0.08214 0.58248 0.16439 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.91786 0.41752 0.83561 1.00000
  Ni6 Ni 0.41750 0.91780 0.83561 1.00000
  Ni7 Ni 0.58250 0.08220 0.16439 1.00000
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