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Ga4Si2Pd

Alexandria ALEX

Alex-ID: agm096557285 · Space group: P2/m (#10)

Basic Information

Formula
Ga4Si2Pd
Alex-ID
agm096557285
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
130.54
ų
Cell a
4.8654
Å
Cell b
4.1294
Å
Cell c
6.4996
Å
α angle
90.00
°
β angle
88.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Si2Pd
Ga
4.00 · 57.1%
Si
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-28.4643
eV
Raw total energy
-28.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1767
eV
DOS at Fermi level
2.7841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Ga5Pd Ga7Pd3 Si

Computed at

2025-04-11 12:32:09

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: agm096557285).

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 agm096557285
data_agm096557285
_cell_length_a     4.86540
_cell_length_b     4.12936
_cell_length_c     6.49963
_cell_angle_alpha  90.00000
_cell_angle_beta   88.56488
_cell_angle_gamma  90.00000
_cell_volume       130.54307
_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 0.74980 0.50000 0.83721 1.00000
  Ga2 Ga 0.71952 0.00000 0.37487 1.00000
  Ga3 Ga 0.28048 0.00000 0.62513 1.00000
  Ga4 Ga 0.25020 0.50000 0.16279 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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