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HEAS Data Platform · Materials Science Database

Y8Ga4Ni

Alexandria ALEX

Alex-ID: agm097515684 · Space group: Pm (#6)

Basic Information

Formula
Y8Ga4Ni
Alex-ID
agm097515684
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
335.37
ų
Cell a
4.4683
Å
Cell b
9.0784
Å
Cell c
9.3101
Å
α angle
62.63
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ga4Ni
Y
8.00 · 61.5%
Ga
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.3876
eV/atom
Corrected total energy
-74.6449
eV
Raw total energy
-74.6449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
12.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Y3Ni2 Y3Ni Y3Ga2

Computed at

2025-06-17 13:31:03

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: agm097515684).

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 agm097515684
data_agm097515684
_cell_length_a     4.46832
_cell_length_b     9.07840
_cell_length_c     9.31009
_cell_angle_alpha  62.62516
_cell_angle_beta   90.00660
_cell_angle_gamma  90.00947
_cell_volume       335.37336
_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 0.80756 0.14022 0.16527 1.00000
  Y2 Y 0.80750 0.68921 0.21830 1.00000
  Y3 Y 0.80761 0.60651 0.66391 1.00000
  Y4 Y 0.80737 0.25771 0.58200 1.00000
  Y5 Y 0.30762 0.86768 0.38688 1.00000
  Y6 Y 0.30745 0.35756 0.25649 1.00000
  Y7 Y 0.30762 0.29872 0.87143 1.00000
  Y8 Y 0.30777 0.81945 0.83606 1.00000
  Ga1 Ga 0.80818 0.01861 0.92205 1.00000
  Ga2 Ga 0.80748 0.51060 0.01038 1.00000
  Ga3 Ga 0.30755 0.50241 0.49257 1.00000
  Ga4 Ga 0.80784 0.97077 0.53131 1.00000
  Ni1 Ni 0.30845 0.96055 0.06334 1.00000
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