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Y2Ga2PtAu

Alexandria ALEX

Alex-ID: agm045220459 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y2Ga2PtAu
Alex-ID
agm045220459
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
244.88
ų
Cell a
4.4697
Å
Cell b
7.0735
Å
Cell c
7.7454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga2PtAu
Y
4.00 · 33.3%
Ga
4.00 · 33.3%
Pt
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.9587
eV/atom
Corrected total energy
-68.2047
eV
Raw total energy
-68.2047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

YGaPt YGaAu

Computed at

2024-11-01 19:08:09.974913

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: agm045220459).

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 agm045220459
data_agm045220459
_cell_length_a     4.46967
_cell_length_b     7.07346
_cell_length_c     7.74543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.87968
_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 0.49571 0.04088 1.00000
  Y2 Y 0.00000 0.99571 0.95912 1.00000
  Y3 Y 0.50000 0.50932 0.45494 1.00000
  Y4 Y 0.50000 0.00932 0.54506 1.00000
  Ga1 Ga 0.00000 0.30861 0.67276 1.00000
  Ga2 Ga 0.00000 0.80861 0.32724 1.00000
  Ga3 Ga 0.50000 0.68699 0.83815 1.00000
  Ga4 Ga 0.50000 0.18699 0.16185 1.00000
  Pt1 Pt 0.50000 0.78534 0.16210 1.00000
  Pt2 Pt 0.50000 0.28534 0.83790 1.00000
  Au1 Au 0.00000 0.21403 0.33956 1.00000
  Au2 Au 0.00000 0.71403 0.66044 1.00000
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