Navigation

HEAS Data Platform · Materials Science Database

Y2Ga3Ni4Ru

Alexandria ALEX

Alex-ID: agm004522985 · Space group: P-4m2 (#115)

Basic Information

Formula
Y2Ga3Ni4Ru
Alex-ID
agm004522985
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
161.68
ų
Cell a
3.9071
Å
Cell b
3.9071
Å
Cell c
10.5914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga3Ni4Ru
Y
2.00 · 20.0%
Ga
3.00 · 30.0%
Ni
4.00 · 40.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.4818
eV/atom
Corrected total energy
-59.2430
eV
Raw total energy
-59.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5821
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

YGaNi YGaNi4 Y2Ga4Ru3 YGa2Ni3

Computed at

2022-06-21 18:32:34.687709

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: agm004522985).

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 agm004522985
data_agm004522985
_cell_length_a     3.90708
_cell_length_b     3.90708
_cell_length_c     10.59142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.68131
_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 0.00000 0.25604 1.00000
  Y2 Y 0.00000 0.50000 0.74396 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.86882 1.00000
  Ga3 Ga 0.00000 0.50000 0.13118 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.64329 1.00000
  Ni4 Ni 0.00000 0.50000 0.35671 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link