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Ac6InPd2

Alexandria ALEX

Alex-ID: agm005705146 · Space group: Immm (#71)

Basic Information

Formula
Ac6InPd2
Alex-ID
agm005705146
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
641.91
ų
Cell a
9.4322
Å
Cell b
9.4322
Å
Cell c
9.4322
Å
α angle
105.21
°
β angle
109.08
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6InPd2
Ac
12.00 · 66.7%
In
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.4489
eV/atom
Corrected total energy
-83.6923
eV
Raw total energy
-83.6923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
17.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ac5In3 Ac7Pd3 AcIn

Computed at

2023-07-09 04:20:28.426710

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: agm005705146).

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 agm005705146
data_agm005705146
_cell_length_a     9.43220
_cell_length_b     9.43220
_cell_length_c     9.43220
_cell_angle_alpha  105.21325
_cell_angle_beta   109.07693
_cell_angle_gamma  114.25197
_cell_volume       641.90516
_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 0.53020 0.70900 0.82119 1.00000
  Ac2 Ac 0.46980 0.29099 0.17881 1.00000
  Ac3 Ac 0.11219 0.29099 0.82119 1.00000
  Ac4 Ac 0.88781 0.70901 0.17881 1.00000
  Ac5 Ac 0.80643 0.76490 0.57133 1.00000
  Ac6 Ac 0.19357 0.23510 0.42867 1.00000
  Ac7 Ac 0.19357 0.76490 0.95847 1.00000
  Ac8 Ac 0.80643 0.23510 0.04153 1.00000
  Ac9 Ac 0.69079 0.36199 0.67119 1.00000
  Ac10 Ac 0.30921 0.63801 0.32881 1.00000
  Ac11 Ac 0.30921 0.98040 0.67119 1.00000
  Ac12 Ac 0.69079 0.01960 0.32881 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.37259 0.87259 1.00000
  Pd2 Pd 0.50000 0.62741 0.12741 1.00000
  Pd3 Pd 0.65543 0.00000 0.65543 1.00000
  Pd4 Pd 0.34457 1.00000 0.34457 1.00000
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