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Y2Ga6Ni11

Alexandria ALEX

Alex-ID: agm007928958 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Ga6Ni11
Alex-ID
agm007928958
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.31
ų
Cell a
6.4433
Å
Cell b
6.4433
Å
Cell c
6.4433
Å
α angle
83.23
°
β angle
83.23
°
γ angle
83.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga6Ni11
Y
2.00 · 10.5%
Ga
6.00 · 31.6%
Ni
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-102.5297
eV
Raw total energy
-102.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
13.7645
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B6C11_9_spg166

Decomposition

YGa2Ni3 Ga9Ni13 YGaNi4

Computed at

2024-05-14 19:32:22.980490

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: agm007928958).

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 agm007928958
data_agm007928958
_cell_length_a     6.44326
_cell_length_b     6.44326
_cell_length_c     6.44326
_cell_angle_alpha  83.23030
_cell_angle_beta   83.23030
_cell_angle_gamma  83.23030
_cell_volume       262.30789
_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 0.66182 0.66182 0.66182 1.00000
  Y2 Y 0.33818 0.33818 0.33818 1.00000
  Ga1 Ga 0.33555 0.86358 0.33555 1.00000
  Ga2 Ga 0.33555 0.33555 0.86358 1.00000
  Ga3 Ga 0.86358 0.33555 0.33555 1.00000
  Ga4 Ga 0.66445 0.13642 0.66445 1.00000
  Ga5 Ga 0.66445 0.66445 0.13642 1.00000
  Ga6 Ga 0.13642 0.66445 0.66445 1.00000
  Ni1 Ni 0.90397 0.90397 0.90397 1.00000
  Ni2 Ni 0.09603 0.09603 0.09603 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.00000 0.50000 0.00000 1.00000
  Ni6 Ni 0.70118 0.29882 0.00000 1.00000
  Ni7 Ni 0.00000 0.70118 0.29882 1.00000
  Ni8 Ni 0.29882 0.00000 0.70118 1.00000
  Ni9 Ni 0.00000 0.29882 0.70118 1.00000
  Ni10 Ni 0.70118 0.00000 0.29882 1.00000
  Ni11 Ni 0.29882 0.70118 0.00000 1.00000
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