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Al(InPd3)4

Alexandria ALEX

Alex-ID: agm099485162 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Al(InPd3)4
Alex-ID
agm099485162
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.11
ų
Cell a
8.1134
Å
Cell b
8.1134
Å
Cell c
4.3768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(InPd3)4
Al
1.00 · 5.9%
In
4.00 · 23.5%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.3817
eV/atom
Corrected total energy
-83.6262
eV
Raw total energy
-83.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

InPd2 InPd3 AlPd2

Computed at

2025-04-13 04:54:34

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: agm099485162).

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 agm099485162
data_agm099485162
_cell_length_a     8.11342
_cell_length_b     8.11342
_cell_length_c     4.37677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.11196
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.74432 0.74432 0.00000 1.00000
  In2 In 0.25568 0.74432 0.00000 1.00000
  In3 In 0.74432 0.25568 0.00000 1.00000
  In4 In 0.25568 0.25568 0.00000 1.00000
  Pd1 Pd 0.00000 0.71282 0.50000 1.00000
  Pd2 Pd 0.50000 0.73904 0.50000 1.00000
  Pd3 Pd 0.00000 0.28718 0.50000 1.00000
  Pd4 Pd 0.50000 0.26096 0.50000 1.00000
  Pd5 Pd 0.71282 0.00000 0.50000 1.00000
  Pd6 Pd 0.28718 0.00000 0.50000 1.00000
  Pd7 Pd 0.73904 0.50000 0.50000 1.00000
  Pd8 Pd 0.26096 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.00000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.00000 1.00000
  Pd11 Pd 0.00000 0.50000 0.00000 1.00000
  Pd12 Pd 0.50000 0.50000 0.00000 1.00000
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