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Ga3Bi5Pd

Alexandria ALEX

Alex-ID: agm072548720 · Space group: P1 (#1)

Basic Information

Formula
Ga3Bi5Pd
Alex-ID
agm072548720
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.98
ų
Cell a
4.4040
Å
Cell b
6.7188
Å
Cell c
9.0054
Å
α angle
79.44
°
β angle
82.58
°
γ angle
108.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Bi5Pd
Ga
3.00 · 33.3%
Bi
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-33.6873
eV
Raw total energy
-33.6873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
4.3049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1199_spg12

Decomposition

Ga5Pd Ga7Pd3 Bi

Computed at

2024-09-24 11:13:21.900322

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: agm072548720).

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 agm072548720
data_agm072548720
_cell_length_a     4.40399
_cell_length_b     6.71877
_cell_length_c     9.00543
_cell_angle_alpha  79.44109
_cell_angle_beta   82.57986
_cell_angle_gamma  108.11750
_cell_volume       243.97594
_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 0.06142 0.49383 0.43451 1.00000
  Ga2 Ga 0.52530 0.84386 0.46197 1.00000
  Ga3 Ga 0.13812 0.11217 0.43940 1.00000
  Bi1 Bi 0.81591 0.65784 0.71995 1.00000
  Bi2 Bi 0.49496 0.09969 0.72728 1.00000
  Bi3 Bi 0.32253 0.95895 0.14114 1.00000
  Bi4 Bi 0.11286 0.36845 0.95324 1.00000
  Bi5 Bi 0.67048 0.53004 0.18619 1.00000
  Pd1 Pd 0.85842 0.93519 0.93632 1.00000
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