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Y3Ga3Ni2

Alexandria ALEX

Alex-ID: agm002296458 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ga3Ni2
Alex-ID
agm002296458
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.00
ų
Cell a
4.1007
Å
Cell b
4.9781
Å
Cell c
8.2725
Å
α angle
99.93
°
β angle
104.33
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga3Ni2
Y
3.00 · 37.5%
Ni
2.00 · 25.0%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.5771
eV/atom
Corrected total energy
-44.6620
eV
Raw total energy
-44.6620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1157
eV
DOS at Fermi level
5.3007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

YGa YGaNi

Computed at

2019-01-01 00:17:39

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: agm002296458).

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 agm002296458
data_agm002296458
_cell_length_a     4.10067
_cell_length_b     4.97815
_cell_length_c     8.27255
_cell_angle_alpha  99.93403
_cell_angle_beta   104.32602
_cell_angle_gamma  90.02653
_cell_volume       161.00440
_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 0.84103 0.41511 0.68312 1.00000
  Y2 Y 0.15897 0.58488 0.31688 1.00000
  Y3 Y 0.00000 0.99999 0.00000 1.00000
  Ni1 Ni 0.77640 0.88532 0.55319 1.00000
  Ni2 Ni 0.22360 0.11467 0.44681 1.00000
  Ga1 Ga 0.35649 0.91711 0.71351 1.00000
  Ga2 Ga 0.50000 0.49999 0.00000 1.00000
  Ga3 Ga 0.64351 0.08288 0.28649 1.00000
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