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Ga8Pd3Au2

Alexandria ALEX

Alex-ID: agm005642320 · Space group: Cmmm (#65)

Basic Information

Formula
Ga8Pd3Au2
Alex-ID
agm005642320
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.57
ų
Cell a
4.2875
Å
Cell b
8.5868
Å
Cell c
7.7079
Å
α angle
124.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Pd3Au2
Ga
8.00 · 61.5%
Pd
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.3677
eV/atom
Corrected total energy
-51.1476
eV
Raw total energy
-51.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
3.9485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ga8PdAu3 Ga7Pd3 GaPd

Computed at

2023-06-15 18:47:32.553836

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: agm005642320).

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 agm005642320
data_agm005642320
_cell_length_a     4.28747
_cell_length_b     8.58682
_cell_length_c     7.70790
_cell_angle_alpha  124.24676
_cell_angle_beta   89.99979
_cell_angle_gamma  90.00002
_cell_volume       234.57181
_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
  Ga1 Ga 0.00000 0.61400 0.22637 1.00000
  Ga2 Ga 1.00000 0.38600 0.77363 1.00000
  Ga3 Ga 1.00000 0.13189 0.26355 1.00000
  Ga4 Ga 0.00000 0.86811 0.73645 1.00000
  Ga5 Ga 0.50000 0.62260 0.75223 1.00000
  Ga6 Ga 0.50000 0.13273 0.75522 1.00000
  Ga7 Ga 0.50000 0.86727 0.24478 1.00000
  Ga8 Ga 0.50000 0.37740 0.24777 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.24327 0.00071 1.00000
  Pd3 Pd 1.00000 0.75673 0.99929 1.00000
  Au1 Au 0.49999 0.25606 0.51388 1.00000
  Au2 Au 0.50001 0.74394 0.48612 1.00000
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