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LaY(GePd)2

Alexandria ALEX

Alex-ID: agm012837488 · Space group: R3m (#160)

Basic Information

Formula
LaY(GePd)2
Alex-ID
agm012837488
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
141.79
ų
Cell a
8.7751
Å
Cell b
8.7751
Å
Cell c
8.7751
Å
α angle
29.15
°
β angle
29.15
°
γ angle
29.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY(GePd)2
La
1.00 · 16.7%
Y
1.00 · 16.7%
Ge
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-0.7494
eV/atom
Corrected total energy
-35.5074
eV
Raw total energy
-35.5074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_40_spg160

Decomposition

LaGePd YGePd

Computed at

2024-05-29 03:37:50.930528

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: agm012837488).

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 agm012837488
data_agm012837488
_cell_length_a     8.77506
_cell_length_b     8.77506
_cell_length_c     8.77506
_cell_angle_alpha  29.14551
_cell_angle_beta   29.14551
_cell_angle_gamma  29.14551
_cell_volume       141.78939
_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
  La1 La 0.88063 0.88063 0.88063 1.00000
  Y1 Y 0.37836 0.37836 0.37836 1.00000
  Ge1 Ge 0.12444 0.12444 0.12444 1.00000
  Ge2 Ge 0.63254 0.63254 0.63254 1.00000
  Pd1 Pd 0.99594 0.99594 0.99594 1.00000
  Pd2 Pd 0.48808 0.48808 0.48808 1.00000
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