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Y6Ag3IrPd2

Alexandria ALEX

Alex-ID: agm035247451 · Space group: Cmmm (#65)

Basic Information

Formula
Y6Ag3IrPd2
Alex-ID
agm035247451
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
273.33
ų
Cell a
7.9314
Å
Cell b
7.9314
Å
Cell c
7.2545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ag3IrPd2
Y
6.00 · 50.0%
Ag
3.00 · 25.0%
Ir
1.00 · 8.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-73.8316
eV
Raw total energy
-73.8316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
8.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Y3Ag2Ir YAg YPd

Computed at

2025-02-06 19:29:45

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: agm035247451).

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 agm035247451
data_agm035247451
_cell_length_a     7.93143
_cell_length_b     7.93143
_cell_length_c     7.25446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20585
_cell_volume       273.33302
_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 0.66280 0.33720 0.26491 1.00000
  Y2 Y 0.33720 0.66280 0.26491 1.00000
  Y3 Y 0.33720 0.66280 0.73509 1.00000
  Y4 Y 0.00000 0.00000 0.26833 1.00000
  Y5 Y 0.00000 0.00000 0.73167 1.00000
  Y6 Y 0.66280 0.33720 0.73509 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.16605 0.83395 0.00000 1.00000
  Ag3 Ag 0.83395 0.16605 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.17186 0.82814 0.50000 1.00000
  Pd2 Pd 0.82814 0.17186 0.50000 1.00000
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