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Y8GaPt2

Alexandria ALEX

Alex-ID: agm006010846 · Space group: Cm (#8)

Basic Information

Formula
Y8GaPt2
Alex-ID
agm006010846
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
309.43
ų
Cell a
5.5893
Å
Cell b
7.9295
Å
Cell c
7.9295
Å
α angle
113.85
°
β angle
98.50
°
γ angle
98.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8GaPt2
Y
8.00 · 72.7%
Pt
2.00 · 18.2%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.4868
eV/atom
Corrected total energy
-72.2643
eV
Raw total energy
-72.2643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
13.9826
Total magnetisation
0.7260
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Y3Pt Y3Ga2 Y

Computed at

2023-10-18 23:51:14.474299

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: agm006010846).

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 agm006010846
data_agm006010846
_cell_length_a     5.58934
_cell_length_b     7.92948
_cell_length_c     7.92948
_cell_angle_alpha  113.84721
_cell_angle_beta   98.49632
_cell_angle_gamma  98.49632
_cell_volume       309.43285
_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 0.57851 0.33404 0.08168 1.00000
  Y2 Y 0.57851 0.08168 0.33404 1.00000
  Y3 Y 0.18935 0.38536 0.38536 1.00000
  Y4 Y 0.99451 0.23267 0.76624 1.00000
  Y5 Y 0.99451 0.76624 0.23267 1.00000
  Y6 Y 0.80631 0.63002 0.63002 1.00000
  Y7 Y 0.39318 0.92373 0.66881 1.00000
  Y8 Y 0.39318 0.66881 0.92373 1.00000
  Pt1 Pt 0.49653 0.69799 0.31014 1.00000
  Pt2 Pt 0.49653 0.31014 0.69799 1.00000
  Ga1 Ga 0.07854 0.00327 0.00327 1.00000
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