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Ga4GePd7

Alexandria ALEX

Alex-ID: agm003664537 · Space group: C2/m (#12)

Basic Information

Formula
Ga4GePd7
Alex-ID
agm003664537
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.89
ų
Cell a
4.6166
Å
Cell b
7.6835
Å
Cell c
6.3764
Å
α angle
81.43
°
β angle
68.78
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4GePd7
Ga
4.00 · 33.3%
Ge
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-58.0345
eV
Raw total energy
-58.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1488
eV
DOS at Fermi level
4.2485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

GaPd2 GePd2 GaPd

Computed at

2022-04-08 22:37:51.835769

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: agm003664537).

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 agm003664537
data_agm003664537
_cell_length_a     4.61658
_cell_length_b     7.68352
_cell_length_c     6.37642
_cell_angle_alpha  81.42584
_cell_angle_beta   68.77671
_cell_angle_gamma  72.51714
_cell_volume       200.89493
_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 0.58424 0.21663 0.61488 1.00000
  Ga2 Ga 0.41576 0.78337 0.38512 1.00000
  Ga3 Ga 0.72110 0.65467 0.90312 1.00000
  Ga4 Ga 0.27890 0.34533 0.09688 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78448 0.86917 0.56187 1.00000
  Pd2 Pd 0.21552 0.13083 0.43813 1.00000
  Pd3 Pd 0.07422 0.68450 0.16707 1.00000
  Pd4 Pd 0.92578 0.31550 0.83293 1.00000
  Pd5 Pd 0.35732 0.56128 0.72408 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.64268 0.43872 0.27592 1.00000
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