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Ac12Ru5Rh2

Alexandria ALEX

Alex-ID: agm005668540 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Ru5Rh2
Alex-ID
agm005668540
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
633.59
ų
Cell a
8.0531
Å
Cell b
8.8933
Å
Cell c
10.3675
Å
α angle
104.99
°
β angle
90.00
°
γ angle
116.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Ru5Rh2
Ac
12.00 · 63.2%
Ru
5.00 · 26.3%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-114.5361
eV
Raw total energy
-114.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
11.3462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ac6Ru2Rh Ru

Computed at

2023-06-26 07:46:38.946926

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: agm005668540).

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 agm005668540
data_agm005668540
_cell_length_a     8.05308
_cell_length_b     8.89333
_cell_length_c     10.36754
_cell_angle_alpha  104.98703
_cell_angle_beta   90.00000
_cell_angle_gamma  116.92088
_cell_volume       633.58972
_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 0.92697 0.85395 0.17963 1.00000
  Ac2 Ac 0.06379 0.62062 0.85313 1.00000
  Ac3 Ac 0.55684 0.62062 0.85313 1.00000
  Ac4 Ac 0.11558 0.73817 0.49483 1.00000
  Ac5 Ac 0.62259 0.73817 0.49483 1.00000
  Ac6 Ac 0.52794 0.05588 0.82412 1.00000
  Ac7 Ac 0.47206 0.94412 0.17588 1.00000
  Ac8 Ac 0.88442 0.26183 0.50517 1.00000
  Ac9 Ac 0.37741 0.26183 0.50517 1.00000
  Ac10 Ac 0.93621 0.37938 0.14687 1.00000
  Ac11 Ac 0.44316 0.37938 0.14687 1.00000
  Ac12 Ac 0.07303 0.14605 0.82037 1.00000
  Ru1 Ru 0.29702 0.59404 0.61464 1.00000
  Ru2 Ru 0.27943 0.55885 0.05322 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.72057 0.44115 0.94678 1.00000
  Ru5 Ru 0.70298 0.40596 0.38536 1.00000
  Rh1 Rh 0.78919 0.00000 0.00000 1.00000
  Rh2 Rh 0.21081 1.00000 1.00000 1.00000
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