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Y2Al4HgPt3

Alexandria ALEX

Alex-ID: agm004515892 · Space group: P-4m2 (#115)

Basic Information

Formula
Y2Al4HgPt3
Alex-ID
agm004515892
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
193.21
ų
Cell a
4.2661
Å
Cell b
4.2661
Å
Cell c
10.6164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al4HgPt3
Y
2.00 · 20.0%
Al
4.00 · 40.0%
Hg
1.00 · 10.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.8979
eV/atom
Corrected total energy
-55.5124
eV
Raw total energy
-55.5124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
5.6378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Y3Al6Pt5 YAl5Pt3 YHg3 YAlPt

Computed at

2022-06-21 01:43:47.391264

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: agm004515892).

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 agm004515892
data_agm004515892
_cell_length_a     4.26611
_cell_length_b     4.26611
_cell_length_c     10.61639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.21480
_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 0.50000 0.00000 0.23875 1.00000
  Y2 Y 0.00000 0.50000 0.76125 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64164 1.00000
  Al4 Al 0.00000 0.50000 0.35836 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.86987 1.00000
  Pt3 Pt 0.00000 0.50000 0.13013 1.00000
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