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Y2Ga2PdRu

Alexandria ALEX

Alex-ID: agm064581802 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Y2Ga2PdRu
Alex-ID
agm064581802
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
234.85
ų
Cell a
4.3722
Å
Cell b
6.9104
Å
Cell c
7.7729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga2PdRu
Y
4.00 · 33.3%
Ga
4.00 · 33.3%
Pd
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7389
eV/atom
Corrected total energy
-75.7622
eV
Raw total energy
-75.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
7.6153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_301_spg26

Decomposition

Y2Ga2PdRu

Computed at

2024-12-08 09:24:20

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: agm064581802).

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 agm064581802
data_agm064581802
_cell_length_a     4.37217
_cell_length_b     6.91042
_cell_length_c     7.77292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.84740
_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 0.00000 0.47512 0.93697 1.00000
  Y2 Y 0.00000 0.97512 0.06303 1.00000
  Y3 Y 0.50000 0.51539 0.55134 1.00000
  Y4 Y 0.50000 0.01539 0.44866 1.00000
  Ga1 Ga 0.00000 0.33617 0.32547 1.00000
  Ga2 Ga 0.00000 0.83617 0.67453 1.00000
  Ga3 Ga 0.50000 0.67107 0.18126 1.00000
  Ga4 Ga 0.50000 0.17107 0.81874 1.00000
  Pd1 Pd 0.50000 0.77845 0.85460 1.00000
  Pd2 Pd 0.50000 0.27845 0.14540 1.00000
  Ru1 Ru 0.00000 0.22390 0.64600 1.00000
  Ru2 Ru 0.00000 0.72390 0.35400 1.00000
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