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Ga8Pd

Alexandria ALEX

Alex-ID: agm014864099 · Space group: C2/m (#12)

Basic Information

Formula
Ga8Pd
Alex-ID
agm014864099
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.62
ų
Cell a
4.3835
Å
Cell b
6.1375
Å
Cell c
7.4184
Å
α angle
114.18
°
β angle
105.04
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Pd
Ga
8.00 · 88.9%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-30.8557
eV
Raw total energy
-30.8557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
2.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_51_spg139

Decomposition

Ga5Pd Ga

Computed at

2025-01-20 19:42:25

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: agm014864099).

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 agm014864099
data_agm014864099
_cell_length_a     4.38353
_cell_length_b     6.13745
_cell_length_c     7.41835
_cell_angle_alpha  114.18185
_cell_angle_beta   105.04188
_cell_angle_gamma  89.80981
_cell_volume       174.62375
_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 0.85717 0.59329 0.67752 1.00000
  Ga2 Ga 0.14000 0.91494 0.32377 1.00000
  Ga3 Ga 0.14283 0.40671 0.32248 1.00000
  Ga4 Ga 0.50080 0.76374 0.99939 1.00000
  Ga5 Ga 0.86000 0.08506 0.67623 1.00000
  Ga6 Ga 0.49920 0.23626 0.00061 1.00000
  Ga7 Ga 0.35733 0.33358 0.66691 1.00000
  Ga8 Ga 0.64267 0.66642 0.33309 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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