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Ac3InPd3

Alexandria ALEX

Alex-ID: agm003547166 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Ac3InPd3
Alex-ID
agm003547166
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
456.62
ų
Cell a
6.0930
Å
Cell b
9.3024
Å
Cell c
9.3024
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3InPd3
Ac
6.00 · 42.9%
In
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.6133
eV/atom
Corrected total energy
-69.9334
eV
Raw total energy
-69.9334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.8852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ac2InPd2 AcPd

Computed at

2022-04-03 07:18:56.034222

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: agm003547166).

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 agm003547166
data_agm003547166
_cell_length_a     6.09301
_cell_length_b     9.30241
_cell_length_c     9.30241
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.61829
_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
  Ac1 Ac 0.75000 0.69492 0.64296 1.00000
  Ac2 Ac 0.75000 0.35704 0.05196 1.00000
  Ac3 Ac 0.75000 0.94804 0.30508 1.00000
  Ac4 Ac 0.25000 0.30508 0.35704 1.00000
  Ac5 Ac 0.25000 0.64296 0.94804 1.00000
  Ac6 Ac 0.25000 0.05196 0.69492 1.00000
  In1 In 0.25000 0.66667 0.33333 1.00000
  In2 In 0.75000 0.33333 0.66667 1.00000
  Pd1 Pd 0.25000 0.68506 0.63517 1.00000
  Pd2 Pd 0.25000 0.36483 0.04989 1.00000
  Pd3 Pd 0.25000 0.95011 0.31494 1.00000
  Pd4 Pd 0.75000 0.31494 0.36483 1.00000
  Pd5 Pd 0.75000 0.63517 0.95011 1.00000
  Pd6 Pd 0.75000 0.04989 0.68506 1.00000
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