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Y2Ge3PdPt4

Alexandria ALEX

Alex-ID: agm004506331 · Space group: P-4m2 (#115)

Basic Information

Formula
Y2Ge3PdPt4
Alex-ID
agm004506331
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
187.63
ų
Cell a
4.0594
Å
Cell b
4.0594
Å
Cell c
11.3862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ge3PdPt4
Y
2.00 · 20.0%
Ge
3.00 · 30.0%
Pd
1.00 · 10.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.8235
eV/atom
Corrected total energy
-64.5580
eV
Raw total energy
-64.5580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Y5Ge7Pt9 YGePt2 GePt GePd2

Computed at

2022-06-21 06:36:05.277554

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: agm004506331).

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 agm004506331
data_agm004506331
_cell_length_a     4.05937
_cell_length_b     4.05937
_cell_length_c     11.38623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.62741
_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 0.25696 1.00000
  Y2 Y 0.00000 0.50000 0.74304 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.86674 1.00000
  Ge3 Ge 0.00000 0.50000 0.13326 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.65689 1.00000
  Pt4 Pt 0.00000 0.50000 0.34311 1.00000
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