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Y3(GaNi)2

Alexandria ALEX

Alex-ID: agm009968655 · Space group: Immm (#71)

Basic Information

Formula
Y3(GaNi)2
Alex-ID
agm009968655
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.64
ų
Cell a
9.2858
Å
Cell b
9.2858
Å
Cell c
9.2858
Å
α angle
155.91
°
β angle
153.11
°
γ angle
36.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(GaNi)2
Y
3.00 · 42.9%
Ga
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.5577
eV/atom
Corrected total energy
-40.9198
eV
Raw total energy
-40.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Y2GaNi2 YGa

Computed at

2024-05-10 06:13:44.951685

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: agm009968655).

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 agm009968655
data_agm009968655
_cell_length_a     9.28583
_cell_length_b     9.28583
_cell_length_c     9.28583
_cell_angle_alpha  155.90948
_cell_angle_beta   153.10756
_cell_angle_gamma  36.41302
_cell_volume       147.63543
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.81966 0.31966 0.50000 1.00000
  Y3 Y 0.18034 0.68034 0.50000 1.00000
  Ga1 Ga 0.36198 0.86198 0.50000 1.00000
  Ga2 Ga 0.63802 0.13802 0.50000 1.00000
  Ni1 Ni 0.93290 0.93290 0.00000 1.00000
  Ni2 Ni 0.06710 0.06710 0.00000 1.00000
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