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Ac6IrRuRh2

Alexandria ALEX

Alex-ID: agm004956567 · Space group: R3 (#146)

Basic Information

Formula
Ac6IrRuRh2
Alex-ID
agm004956567
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
327.98
ų
Cell a
7.4658
Å
Cell b
7.4655
Å
Cell c
8.0421
Å
α angle
62.37
°
β angle
62.38
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6IrRuRh2
Ac
6.00 · 60.0%
Ir
1.00 · 10.0%
Ru
1.00 · 10.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.4922
eV/atom
Corrected total energy
-62.4128
eV
Raw total energy
-62.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac6Ru2Rh Ac3Rh2 Ac2Ir Ru

Computed at

2022-08-02 08:42:19.647198

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: agm004956567).

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 agm004956567
data_agm004956567
_cell_length_a     7.46581
_cell_length_b     7.46550
_cell_length_c     8.04213
_cell_angle_alpha  62.36840
_cell_angle_beta   62.37616
_cell_angle_gamma  60.05291
_cell_volume       327.98356
_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 0.58101 0.24766 0.25087 1.00000
  Ac2 Ac 0.24803 0.92048 0.25087 1.00000
  Ac3 Ac 0.92043 0.58063 0.25105 1.00000
  Ac4 Ac 0.41740 0.74693 0.75269 1.00000
  Ac5 Ac 0.74662 0.08313 0.75275 1.00000
  Ac6 Ac 0.08297 0.41740 0.75279 1.00000
  Ir1 Ir 0.83427 0.83432 0.49716 1.00000
  Ru1 Ru 0.33632 0.33634 0.99096 1.00000
  Rh1 Rh 0.49732 0.49745 0.50785 1.00000
  Rh2 Rh 0.99722 0.99727 0.00822 1.00000
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