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Ac4RuRh

Alexandria ALEX

Alex-ID: agm018366809 · Space group: P2/m (#10)

Basic Information

Formula
Ac4RuRh
Alex-ID
agm018366809
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
218.19
ų
Cell a
4.4049
Å
Cell b
6.9609
Å
Cell c
7.1162
Å
α angle
89.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4RuRh
Ac
4.00 · 66.7%
Ru
1.00 · 16.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-35.3132
eV
Raw total energy
-35.3132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_168_spg6

Decomposition

Ac4RuRh

Computed at

2024-11-13 13:57:45.276991

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: agm018366809).

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 agm018366809
data_agm018366809
_cell_length_a     4.40488
_cell_length_b     6.96090
_cell_length_c     7.11619
_cell_angle_alpha  89.73459
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.19366
_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 0.50000 0.76777 0.67469 1.00000
  Ac2 Ac 0.00000 0.72403 0.17260 1.00000
  Ac3 Ac 0.50000 0.23223 0.32531 1.00000
  Ac4 Ac 0.00000 0.27597 0.82740 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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