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In(BiPd)3

Alexandria ALEX

Alex-ID: agm003545596 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In(BiPd)3
Alex-ID
agm003545596
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.34
ų
Cell a
7.4409
Å
Cell b
7.4409
Å
Cell c
7.2774
Å
α angle
96.41
°
β angle
96.41
°
γ angle
121.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(BiPd)3
In
2.00 · 14.3%
Bi
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.2207
eV/atom
Corrected total energy
-63.0713
eV
Raw total energy
-63.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
6.3962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_314_spg12

Decomposition

In3Pd5 Bi2Pd InPd

Computed at

2022-04-03 07:43:39.163999

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: agm003545596).

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 agm003545596
data_agm003545596
_cell_length_a     7.44089
_cell_length_b     7.44089
_cell_length_c     7.27739
_cell_angle_alpha  96.41117
_cell_angle_beta   96.41117
_cell_angle_gamma  121.78924
_cell_volume       333.33788
_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
  In1 In 0.77686 0.77686 0.98635 1.00000
  In2 In 0.22314 0.22314 0.01365 1.00000
  Bi1 Bi 0.64280 0.64280 0.36096 1.00000
  Bi2 Bi 0.19305 0.80695 0.50000 1.00000
  Bi3 Bi 0.80695 0.19305 0.50000 1.00000
  Bi4 Bi 0.25265 0.74735 0.00000 1.00000
  Bi5 Bi 0.74735 0.25265 0.00000 1.00000
  Bi6 Bi 0.35720 0.35720 0.63904 1.00000
  Pd1 Pd 0.03915 0.03915 0.31527 1.00000
  Pd2 Pd 0.83744 0.53733 0.72825 1.00000
  Pd3 Pd 0.53733 0.83744 0.72825 1.00000
  Pd4 Pd 0.16256 0.46267 0.27175 1.00000
  Pd5 Pd 0.46267 0.16256 0.27175 1.00000
  Pd6 Pd 0.96085 0.96085 0.68473 1.00000
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