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Al6PdRh5

Alexandria ALEX

Alex-ID: agm006134136 · Space group: Immm (#71)

Basic Information

Formula
Al6PdRh5
Alex-ID
agm006134136
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.58
ų
Cell a
4.2866
Å
Cell b
5.9634
Å
Cell c
7.4120
Å
α angle
113.72
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6PdRh5
Rh
5.00 · 41.7%
Al
6.00 · 50.0%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.0364
eV/atom
Corrected total energy
-76.8604
eV
Raw total energy
-76.8604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

AlPd AlRh

Computed at

2023-08-17 08:42:34.446159

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: agm006134136).

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 agm006134136
data_agm006134136
_cell_length_a     4.28658
_cell_length_b     5.96345
_cell_length_c     7.41201
_cell_angle_alpha  113.72080
_cell_angle_beta   106.80769
_cell_angle_gamma  90.00054
_cell_volume       164.58479
_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
  Rh1 Rh 0.66626 0.16626 0.33252 1.00000
  Rh2 Rh 0.33486 0.33486 0.66972 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66514 0.66514 0.33028 1.00000
  Rh5 Rh 0.33374 0.83374 0.66748 1.00000
  Al1 Al 0.83134 0.57946 0.66272 1.00000
  Al2 Al 0.83138 0.08326 0.66272 1.00000
  Al3 Al 0.49996 0.74636 0.00000 1.00000
  Al4 Al 0.50004 0.25364 1.00000 1.00000
  Al5 Al 0.16862 0.91674 0.33728 1.00000
  Al6 Al 0.16866 0.42054 0.33728 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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