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In9Bi2Pd

Alexandria ALEX

Alex-ID: agm101445672 · Space group: Pm (#6)

Basic Information

Formula
In9Bi2Pd
Alex-ID
agm101445672
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
327.93
ų
Cell a
3.4119
Å
Cell b
12.1753
Å
Cell c
9.6047
Å
α angle
117.43
°
β angle
70.89
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In9Bi2Pd
In
9.00 · 75.0%
Bi
2.00 · 16.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.0225
eV/atom
Corrected total energy
-38.1521
eV
Raw total energy
-38.1521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_599_spg1

Decomposition

In7Pd3 In Bi

Computed at

2025-05-20 15:32:16

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: agm101445672).

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 agm101445672
data_agm101445672
_cell_length_a     3.41192
_cell_length_b     12.17528
_cell_length_c     9.60469
_cell_angle_alpha  117.42795
_cell_angle_beta   70.88800
_cell_angle_gamma  89.08025
_cell_volume       327.92867
_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 0.50392 0.81019 0.21486 1.00000
  In2 In 0.31761 0.57523 0.89145 1.00000
  In3 In 0.19036 0.49543 0.52032 1.00000
  In4 In 0.63505 0.31904 0.07245 1.00000
  In5 In 0.29090 0.05964 0.91407 1.00000
  In6 In 0.41128 0.18194 0.29526 1.00000
  In7 In 0.82605 0.79935 0.86860 1.00000
  In8 In 0.70379 0.04980 0.51012 1.00000
  In9 In 0.13433 0.84672 0.57631 1.00000
  Bi1 Bi 0.93603 0.58901 0.27168 1.00000
  Bi2 Bi 0.99476 0.30459 0.71459 1.00000
  Pd1 Pd 0.05594 0.96907 0.15030 1.00000
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