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Al4In8Pd

Alexandria ALEX

Alex-ID: agm097659068 · Space group: Cm (#8)

Basic Information

Formula
Al4In8Pd
Alex-ID
agm097659068
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.13
ų
Cell a
4.6597
Å
Cell b
8.7020
Å
Cell c
8.7650
Å
α angle
60.25
°
β angle
87.32
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4In8Pd
Al
4.00 · 30.8%
In
8.00 · 61.5%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-41.4663
eV
Raw total energy
-41.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.6296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1618_spg6

Decomposition

Al21Pd8 Al In

Computed at

2025-06-02 07:09:28

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: agm097659068).

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 agm097659068
data_agm097659068
_cell_length_a     4.65970
_cell_length_b     8.70200
_cell_length_c     8.76499
_cell_angle_alpha  60.25313
_cell_angle_beta   87.32080
_cell_angle_gamma  90.01512
_cell_volume       308.12502
_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
  Al1 Al 0.00747 0.93823 0.12331 1.00000
  Al2 Al 0.19277 0.49869 0.00200 1.00000
  Al3 Al 0.93707 0.56806 0.45485 1.00000
  Al4 Al 0.93730 0.97772 0.45497 1.00000
  In1 In 0.68110 0.23217 0.12291 1.00000
  In2 In 0.68167 0.64486 0.12267 1.00000
  In3 In 0.70884 0.62663 0.74630 1.00000
  In4 In 0.72058 0.18147 0.63716 1.00000
  In5 In 0.43170 0.80887 0.38300 1.00000
  In6 In 0.26612 0.31570 0.36979 1.00000
  In7 In 0.20872 0.32065 0.79621 1.00000
  In8 In 0.20954 0.88252 0.79602 1.00000
  Pd1 Pd 0.51710 0.00443 0.99080 1.00000
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