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Y2(GaNi)5

Alexandria ALEX

Alex-ID: agm005656987 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Y2(GaNi)5
Alex-ID
agm005656987
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
187.24
ų
Cell a
3.8821
Å
Cell b
5.2040
Å
Cell c
9.2685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(GaNi)5
Y
2.00 · 16.7%
Ga
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.5139
eV/atom
Corrected total energy
-63.1595
eV
Raw total energy
-63.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

GaNi YGa2Ni3 Y2Ga5Ni3

Computed at

2023-06-19 04:20:45.931474

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: agm005656987).

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 agm005656987
data_agm005656987
_cell_length_a     3.88207
_cell_length_b     5.20397
_cell_length_c     9.26850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.24369
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.33279 1.00000
  Ga2 Ga 0.00000 0.00000 0.81367 1.00000
  Ga3 Ga 0.00000 0.00000 0.18633 1.00000
  Ga4 Ga 0.00000 0.50000 0.66721 1.00000
  Ga5 Ga 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74383 0.24635 1.00000
  Ni3 Ni 0.50000 0.25617 0.75365 1.00000
  Ni4 Ni 0.50000 0.25617 0.24635 1.00000
  Ni5 Ni 0.50000 0.74383 0.75365 1.00000
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