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ZnGaNi

Alexandria ALEX

Alex-ID: agm002114635 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZnGaNi
Alex-ID
agm002114635
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
82.38
ų
Cell a
4.0099
Å
Cell b
4.9732
Å
Cell c
4.5919
Å
α angle
90.00
°
β angle
115.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaNi
Zn
2.00 · 33.3%
Ga
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-21.4314
eV
Raw total energy
-21.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
2.1052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Zn(GaNi)3 Zn53Ni16 Ga3Ni2

Computed at

2021-11-11 20:16:19.204338

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: agm002114635).

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 agm002114635
data_agm002114635
_cell_length_a     4.00995
_cell_length_b     4.97323
_cell_length_c     4.59193
_cell_angle_alpha  90.00000
_cell_angle_beta   115.88977
_cell_angle_gamma  90.00000
_cell_volume       82.38323
_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 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.19968 0.25000 0.39963 1.00000
  Ga2 Ga 0.80032 0.75000 0.60037 1.00000
  Ni1 Ni 0.89888 0.25000 0.79803 1.00000
  Ni2 Ni 0.10112 0.75000 0.20197 1.00000
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