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Y2GaPd2

Alexandria ALEX

Alex-ID: agm002276019 · Space group: C2/c (#15)

Basic Information

Formula
Y2GaPd2
Alex-ID
agm002276019
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
208.96
ų
Cell a
5.5874
Å
Cell b
5.6459
Å
Cell c
7.8978
Å
α angle
103.14
°
β angle
90.00
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2GaPd2
Y
4.00 · 40.0%
Ga
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.8670
eV/atom
Corrected total energy
-61.3527
eV
Raw total energy
-61.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
4.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

YGaPd YPd

Computed at

2018-10-09 19:41:27

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: agm002276019).

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 agm002276019
data_agm002276019
_cell_length_a     5.58741
_cell_length_b     5.64590
_cell_length_c     7.89784
_cell_angle_alpha  103.14411
_cell_angle_beta   89.99758
_cell_angle_gamma  119.66038
_cell_volume       208.95740
_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 0.20703 0.69860 0.35016 1.00000
  Y2 Y 0.50841 0.30139 0.14984 1.00000
  Y3 Y 0.79297 0.30140 0.64984 1.00000
  Y4 Y 0.49159 0.69861 0.85016 1.00000
  Ga1 Ga 0.81989 0.00000 0.25000 1.00000
  Ga2 Ga 0.18010 1.00000 0.75000 1.00000
  Pd1 Pd 0.00013 0.25897 0.99744 1.00000
  Pd2 Pd 0.74116 0.74104 0.50255 1.00000
  Pd3 Pd 0.99987 0.74103 0.00255 1.00000
  Pd4 Pd 0.25884 0.25896 0.49745 1.00000
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