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YGa2NiPt4

Alexandria ALEX

Alex-ID: agm004789591 · Space group: R-3m (#166)

Basic Information

Formula
YGa2NiPt4
Alex-ID
agm004789591
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.03
ų
Cell a
4.3201
Å
Cell b
4.3201
Å
Cell c
8.6595
Å
α angle
75.56
°
β angle
75.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa2NiPt4
Y
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.6622
eV/atom
Corrected total energy
-47.9550
eV
Raw total energy
-47.9550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3053
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

YGa2Pt3 GaNi3 Y2(GaPt3)3

Computed at

2023-01-27 13:03:35.423695

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: agm004789591).

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 agm004789591
data_agm004789591
_cell_length_a     4.32007
_cell_length_b     4.32007
_cell_length_c     8.65951
_cell_angle_alpha  75.55559
_cell_angle_beta   75.55559
_cell_angle_gamma  60.00000
_cell_volume       134.02921
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75893 0.75893 0.72322 1.00000
  Ga2 Ga 0.24107 0.24107 0.27678 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.39949 0.39949 0.80154 1.00000
  Pt2 Pt 0.86862 0.86862 0.39414 1.00000
  Pt3 Pt 0.13138 0.13138 0.60586 1.00000
  Pt4 Pt 0.60051 0.60051 0.19846 1.00000
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