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HEAS Data Platform · Materials Science Database

Zn7GaNi4

Alexandria ALEX

Alex-ID: agm003666880 · Space group: C2/m (#12)

Basic Information

Formula
Zn7GaNi4
Alex-ID
agm003666880
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.00
ų
Cell a
4.4216
Å
Cell b
7.2993
Å
Cell c
6.1698
Å
α angle
81.52
°
β angle
69.00
°
γ angle
72.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn7GaNi4
Zn
7.00 · 58.3%
Ga
1.00 · 8.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-34.5940
eV
Raw total energy
-34.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Zn(GaNi)3 Zn53Ni16 Zn5GaNi6

Computed at

2022-04-20 12:23:50.285950

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: agm003666880).

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 agm003666880
data_agm003666880
_cell_length_a     4.42160
_cell_length_b     7.29930
_cell_length_c     6.16984
_cell_angle_alpha  81.51573
_cell_angle_beta   69.00273
_cell_angle_gamma  72.36945
_cell_volume       177.00358
_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 0.78303 0.85498 0.57895 1.00000
  Zn2 Zn 0.21697 0.14502 0.42105 1.00000
  Zn3 Zn 0.06551 0.64819 0.22079 1.00000
  Zn4 Zn 0.93449 0.35181 0.77921 1.00000
  Zn5 Zn 0.33892 0.59973 0.72244 1.00000
  Zn6 Zn 0.50000 0.00000 0.00000 1.00000
  Zn7 Zn 0.66108 0.40027 0.27756 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.57335 0.21314 0.64016 1.00000
  Ni2 Ni 0.42665 0.78686 0.35984 1.00000
  Ni3 Ni 0.69037 0.65191 0.96734 1.00000
  Ni4 Ni 0.30963 0.34809 0.03266 1.00000
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