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Y4GaNi

Alexandria ALEX

Alex-ID: agm003744490 · Space group: C2/c (#15)

Basic Information

Formula
Y4GaNi
Alex-ID
agm003744490
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.94
ų
Cell a
6.1234
Å
Cell b
7.7771
Å
Cell c
8.0429
Å
α angle
113.91
°
β angle
106.34
°
γ angle
101.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4GaNi
Y
8.00 · 66.7%
Ga
2.00 · 16.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.3158
eV/atom
Corrected total energy
-73.1200
eV
Raw total energy
-73.1200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.2307
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

Y3Ni2 Y3Ni Y3Ga2

Computed at

2022-04-18 18:22:05.193920

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: agm003744490).

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 agm003744490
data_agm003744490
_cell_length_a     6.12340
_cell_length_b     7.77710
_cell_length_c     8.04290
_cell_angle_alpha  113.90823
_cell_angle_beta   106.34070
_cell_angle_gamma  101.85497
_cell_volume       312.94138
_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 0.02586 0.22131 0.87167 1.00000
  Y2 Y 0.78608 0.69554 0.63460 1.00000
  Y3 Y 0.34582 0.65036 0.87167 1.00000
  Y4 Y 0.34852 0.93906 0.63460 1.00000
  Y5 Y 0.65148 0.06094 0.36540 1.00000
  Y6 Y 0.65418 0.34964 0.12833 1.00000
  Y7 Y 0.21392 0.30446 0.36540 1.00000
  Y8 Y 0.97414 0.77869 0.12833 1.00000
  Ga1 Ga 0.38028 0.63028 0.26056 1.00000
  Ga2 Ga 0.61972 0.36972 0.73944 1.00000
  Ni1 Ni 0.25074 0.00074 0.00149 1.00000
  Ni2 Ni 0.74926 0.99926 0.99851 1.00000
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