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Y6GaPt8

Alexandria ALEX

Alex-ID: agm072201628 · Space group: P-1 (#2)

Basic Information

Formula
Y6GaPt8
Alex-ID
agm072201628
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.40
ų
Cell a
5.7754
Å
Cell b
7.3416
Å
Cell c
8.4548
Å
α angle
78.04
°
β angle
71.09
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6GaPt8
Y
6.00 · 40.0%
Ga
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-1.1096
eV/atom
Corrected total energy
-107.1560
eV
Raw total energy
-107.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_417_spg2

Decomposition

Y4Ga6Pt7 Y3Pt4 YPt

Computed at

2024-10-06 06:59:02.259206

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: agm072201628).

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 agm072201628
data_agm072201628
_cell_length_a     5.77544
_cell_length_b     7.34158
_cell_length_c     8.45480
_cell_angle_alpha  78.03595
_cell_angle_beta   71.08886
_cell_angle_gamma  73.40288
_cell_volume       322.39815
_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 0.71791 0.66330 0.42583 1.00000
  Y2 Y 0.43195 0.77010 0.03024 1.00000
  Y3 Y 0.91823 0.12278 0.29595 1.00000
  Y4 Y 0.28209 0.33670 0.57417 1.00000
  Y5 Y 0.56805 0.22990 0.96976 1.00000
  Y6 Y 0.08177 0.87722 0.70405 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.87998 0.84362 0.07946 1.00000
  Pt2 Pt 0.12002 0.15638 0.92054 1.00000
  Pt3 Pt 0.20188 0.43819 0.23429 1.00000
  Pt4 Pt 0.57785 0.95008 0.66858 1.00000
  Pt5 Pt 0.21184 0.72885 0.39143 1.00000
  Pt6 Pt 0.79812 0.56181 0.76571 1.00000
  Pt7 Pt 0.42215 0.04992 0.33142 1.00000
  Pt8 Pt 0.78816 0.27115 0.60857 1.00000
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