Navigation

HEAS Data Platform · Materials Science Database

Ac6PdRu2Rh

Alexandria ALEX

Alex-ID: agm004956571 · Space group: R3 (#146)

Basic Information

Formula
Ac6PdRu2Rh
Alex-ID
agm004956571
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
329.20
ų
Cell a
7.4637
Å
Cell b
7.4640
Å
Cell c
8.0663
Å
α angle
62.45
°
β angle
62.46
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PdRu2Rh
Ac
6.00 · 60.0%
Pd
1.00 · 10.0%
Ru
2.00 · 20.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.3873
eV/atom
Corrected total energy
-59.6194
eV
Raw total energy
-59.6194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac6Ru2Rh Ac3Rh2 AcPd Ru

Computed at

2022-08-02 08:31:10.914282

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: agm004956571).

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 agm004956571
data_agm004956571
_cell_length_a     7.46372
_cell_length_b     7.46404
_cell_length_c     8.06629
_cell_angle_alpha  62.45444
_cell_angle_beta   62.46185
_cell_angle_gamma  60.05681
_cell_volume       329.20079
_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 0.58067 0.26088 0.24631 1.00000
  Ac2 Ac 0.26140 0.91208 0.24621 1.00000
  Ac3 Ac 0.91238 0.58005 0.24630 1.00000
  Ac4 Ac 0.40183 0.75347 0.75360 1.00000
  Ac5 Ac 0.75307 0.09128 0.75370 1.00000
  Ac6 Ac 0.09071 0.40212 0.75364 1.00000
  Pd1 Pd 0.83598 0.83582 0.49235 1.00000
  Ru1 Ru 0.49615 0.49603 0.51201 1.00000
  Ru2 Ru 0.99334 0.99353 0.01988 1.00000
  Rh1 Rh 0.33606 0.33635 0.99119 1.00000
Get direct link