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CdRu2

Alexandria ALEX

Alex-ID: agm005508676 · Space group: Pa-3 (#205)

Basic Information

Formula
CdRu2
Alex-ID
agm005508676
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
240.95
ų
Cell a
6.2227
Å
Cell b
6.2227
Å
Cell c
6.2227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRu2
Ru
8.00 · 66.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
1.4813
eV/atom
Formation energy
1.4813
eV/atom
Corrected total energy
-60.1252
eV
Raw total energy
-60.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
20.0341
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2_2643_spg62

Decomposition

Ru Cd

Computed at

2023-04-26 07:30:32

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: agm005508676).

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 agm005508676
data_agm005508676
_cell_length_a     6.22266
_cell_length_b     6.22266
_cell_length_c     6.22266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.95127
_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
  Ru1 Ru 0.10325 0.60325 0.89675 1.00000
  Ru2 Ru 0.10325 0.89675 0.39675 1.00000
  Ru3 Ru 0.39675 0.10325 0.89675 1.00000
  Ru4 Ru 0.39675 0.39675 0.39675 1.00000
  Ru5 Ru 0.60325 0.60325 0.60325 1.00000
  Ru6 Ru 0.60325 0.89675 0.10325 1.00000
  Ru7 Ru 0.89675 0.10325 0.60325 1.00000
  Ru8 Ru 0.89675 0.39675 0.10325 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
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