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Ac2CdRu

Alexandria ALEX

Alex-ID: agm005704069 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2CdRu
Alex-ID
agm005704069
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.50
ų
Cell a
4.2732
Å
Cell b
7.6951
Å
Cell c
7.9705
Å
α angle
90.00
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdRu
Ac
4.00 · 50.0%
Cd
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-38.3384
eV
Raw total energy
-38.3384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
7.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7069_spg63

Decomposition

AcCd2 Ru Ac2Ru

Computed at

2023-07-13 09:45:15.430906

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: agm005704069).

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 agm005704069
data_agm005704069
_cell_length_a     4.27324
_cell_length_b     7.69508
_cell_length_c     7.97047
_cell_angle_alpha  90.00000
_cell_angle_beta   105.54925
_cell_angle_gamma  90.00000
_cell_volume       252.49985
_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 0.64431 0.99974 0.28861 1.00000
  Ac2 Ac 0.35569 0.49974 0.71139 1.00000
  Ac3 Ac 0.64431 0.50026 0.28861 1.00000
  Ac4 Ac 0.35569 0.00026 0.71139 1.00000
  Cd1 Cd 0.00783 0.75000 0.01567 1.00000
  Cd2 Cd 0.99217 0.25000 0.98433 1.00000
  Ru1 Ru 0.19401 0.75000 0.38802 1.00000
  Ru2 Ru 0.80599 0.25000 0.61198 1.00000
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