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Y(GePd3)2

Alexandria ALEX

Alex-ID: agm005656956 · Space group: Immm (#71)

Basic Information

Formula
Y(GePd3)2
Alex-ID
agm005656956
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.03
ų
Cell a
4.2911
Å
Cell b
6.7415
Å
Cell c
6.7415
Å
α angle
64.58
°
β angle
71.34
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(GePd3)2
Y
1.00 · 11.1%
Ge
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-51.7378
eV
Raw total energy
-51.7378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_666_spg71

Decomposition

Y2Ge7Pd12 Y8GePd24 GePd2

Computed at

2023-07-07 06:27:39.336587

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: agm005656956).

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 agm005656956
data_agm005656956
_cell_length_a     4.29111
_cell_length_b     6.74152
_cell_length_c     6.74150
_cell_angle_alpha  64.57574
_cell_angle_beta   71.34111
_cell_angle_gamma  71.34112
_cell_volume       163.03430
_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 1.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.30500 0.69491 0.69491 1.00000
  Ge2 Ge 0.69500 0.30509 0.30509 1.00000
  Pd1 Pd 0.17730 0.12574 0.51982 1.00000
  Pd2 Pd 0.82270 0.87426 0.48018 1.00000
  Pd3 Pd 0.82270 0.48018 0.87426 1.00000
  Pd4 Pd 0.50000 0.70652 0.29348 1.00000
  Pd5 Pd 0.50000 0.29348 0.70652 1.00000
  Pd6 Pd 0.17730 0.51982 0.12574 1.00000
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