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HEAS Data Platform · Materials Science Database

Ga12Bi5Pd3

Alexandria ALEX

Alex-ID: agm001820573 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ga12Bi5Pd3
Alex-ID
agm001820573
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,016.76
ų
Cell a
13.7856
Å
Cell b
13.7856
Å
Cell c
13.7856
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga12Bi5Pd3
Pd
12.00 · 15.0%
Bi
20.00 · 25.0%
Ga
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.0244
eV/atom
Corrected total energy
-287.2909
eV
Raw total energy
-287.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Ga5Pd Ga7Pd3 Bi

Computed at

2021-07-23 16:22:01.586270

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: agm001820573).

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 agm001820573
data_agm001820573
_cell_length_a     13.78558
_cell_length_b     13.78558
_cell_length_c     13.78558
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2016.75561
_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
  Pd1 Pd 0.75000 0.37500 0.12500 1.00000
  Pd2 Pd 0.87500 0.75000 0.12500 1.00000
  Pd3 Pd 0.37500 0.75000 0.62500 1.00000
  Pd4 Pd 0.25000 0.12500 0.37500 1.00000
  Pd5 Pd 0.87500 0.12500 0.25000 1.00000
  Pd6 Pd 0.37500 0.62500 0.25000 1.00000
  Pd7 Pd 0.62500 0.37500 0.75000 1.00000
  Pd8 Pd 0.12500 0.87500 0.75000 1.00000
  Pd9 Pd 0.75000 0.87500 0.62500 1.00000
  Pd10 Pd 0.62500 0.25000 0.37500 1.00000
  Pd11 Pd 0.12500 0.25000 0.87500 1.00000
  Pd12 Pd 0.25000 0.62500 0.87500 1.00000
  Bi1 Bi 0.12500 0.37500 0.25000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.37500 0.25000 0.12500 1.00000
  Bi5 Bi 0.50000 0.00000 0.50000 1.00000
  Bi6 Bi 0.50000 0.50000 0.00000 1.00000
  Bi7 Bi 0.12500 0.75000 0.37500 1.00000
  Bi8 Bi 0.75000 0.12500 0.87500 1.00000
  Bi9 Bi 0.75000 0.62500 0.37500 1.00000
  Bi10 Bi 0.37500 0.12500 0.75000 1.00000
  Bi11 Bi 0.62500 0.87500 0.25000 1.00000
  Bi12 Bi 0.50000 0.50000 0.50000 1.00000
  Bi13 Bi 0.50000 0.00000 0.00000 1.00000
  Bi14 Bi 0.00000 0.00000 0.50000 1.00000
  Bi15 Bi 0.25000 0.37500 0.62500 1.00000
  Bi16 Bi 0.25000 0.87500 0.12500 1.00000
  Bi17 Bi 0.00000 0.50000 0.50000 1.00000
  Bi18 Bi 0.87500 0.25000 0.62500 1.00000
  Bi19 Bi 0.62500 0.75000 0.87500 1.00000
  Bi20 Bi 0.87500 0.62500 0.75000 1.00000
  Ga1 Ga 0.74865 0.13799 0.08084 1.00000
  Ga2 Ga 0.33219 0.58084 0.44285 1.00000
  Ga3 Ga 0.91916 0.36201 0.25135 1.00000
  Ga4 Ga 0.58084 0.24865 0.13799 1.00000
  Ga5 Ga 0.61067 0.74865 0.66781 1.00000
  Ga6 Ga 0.91916 0.55715 0.16781 1.00000
  Ga7 Ga 0.33219 0.75135 0.38933 1.00000
  Ga8 Ga 0.05715 0.88933 0.13799 1.00000
  Ga9 Ga 0.55715 0.91916 0.66781 1.00000
  Ga10 Ga 0.74865 0.61067 0.16781 1.00000
  Ga11 Ga 0.75135 0.41916 0.36201 1.00000
  Ga12 Ga 0.83219 0.94285 0.08084 1.00000
  Ga13 Ga 0.13799 0.74865 0.58084 1.00000
  Ga14 Ga 0.36201 0.44285 0.11067 1.00000
  Ga15 Ga 0.11067 0.94285 0.36201 1.00000
  Ga16 Ga 0.38933 0.13799 0.55715 1.00000
  Ga17 Ga 0.11067 0.16781 0.24865 1.00000
  Ga18 Ga 0.41916 0.66781 0.05715 1.00000
  Ga19 Ga 0.83219 0.88933 0.25135 1.00000
  Ga20 Ga 0.13799 0.38933 0.05715 1.00000
  Ga21 Ga 0.36201 0.91916 0.75135 1.00000
  Ga22 Ga 0.55715 0.63799 0.38933 1.00000
  Ga23 Ga 0.94285 0.83219 0.58084 1.00000
  Ga24 Ga 0.75135 0.33219 0.88933 1.00000
  Ga25 Ga 0.44285 0.36201 0.61067 1.00000
  Ga26 Ga 0.05715 0.16781 0.41916 1.00000
  Ga27 Ga 0.24865 0.66781 0.11067 1.00000
  Ga28 Ga 0.16781 0.11067 0.74865 1.00000
  Ga29 Ga 0.63799 0.08084 0.24865 1.00000
  Ga30 Ga 0.86201 0.61067 0.94285 1.00000
  Ga31 Ga 0.58084 0.33219 0.94285 1.00000
  Ga32 Ga 0.61067 0.86201 0.44285 1.00000
  Ga33 Ga 0.88933 0.83219 0.75135 1.00000
  Ga34 Ga 0.88933 0.05715 0.63799 1.00000
  Ga35 Ga 0.86201 0.25135 0.41916 1.00000
  Ga36 Ga 0.16781 0.05715 0.91916 1.00000
  Ga37 Ga 0.63799 0.55715 0.88933 1.00000
  Ga38 Ga 0.44285 0.08084 0.33219 1.00000
  Ga39 Ga 0.25135 0.38933 0.83219 1.00000
  Ga40 Ga 0.24865 0.58084 0.63799 1.00000
  Ga41 Ga 0.94285 0.11067 0.86201 1.00000
  Ga42 Ga 0.66781 0.24865 0.61067 1.00000
  Ga43 Ga 0.41916 0.75135 0.86201 1.00000
  Ga44 Ga 0.08084 0.44285 0.83219 1.00000
  Ga45 Ga 0.38933 0.25135 0.33219 1.00000
  Ga46 Ga 0.08084 0.63799 0.74865 1.00000
  Ga47 Ga 0.66781 0.41916 0.55715 1.00000
  Ga48 Ga 0.25135 0.86201 0.91916 1.00000
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