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Zr(GaNi4)3

Alexandria ALEX

Alex-ID: agm047490389 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr(GaNi4)3
Alex-ID
agm047490389
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
190.92
ų
Cell a
3.6505
Å
Cell b
3.6505
Å
Cell c
14.3263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(GaNi4)3
Zr
1.00 · 6.3%
Ga
3.00 · 18.8%
Ni
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-92.2456
eV
Raw total energy
-92.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9580
Total magnetisation
1.9590
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Zr2Ni7 GaNi3 GaNi2

Computed at

2025-03-10 01:31:49

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: agm047490389).

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 agm047490389
data_agm047490389
_cell_length_a     3.65053
_cell_length_b     3.65053
_cell_length_c     14.32627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.91728
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.25692 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.74308 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.25626 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.50000 0.74374 1.00000
  Ni5 Ni 0.50000 0.00000 0.13500 1.00000
  Ni6 Ni 0.50000 0.00000 0.37766 1.00000
  Ni7 Ni 0.50000 0.00000 0.62234 1.00000
  Ni8 Ni 0.50000 0.00000 0.86500 1.00000
  Ni9 Ni 0.00000 0.50000 0.13500 1.00000
  Ni10 Ni 0.00000 0.50000 0.37766 1.00000
  Ni11 Ni 0.00000 0.50000 0.62234 1.00000
  Ni12 Ni 0.00000 0.50000 0.86500 1.00000
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