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CdRu2

Alexandria ALEX

Alex-ID: agm005447979 · Space group: I4/mcm (#140)

Basic Information

Formula
CdRu2
Alex-ID
agm005447979
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
102.30
ų
Cell a
5.1515
Å
Cell b
5.1515
Å
Cell c
5.1515
Å
α angle
104.28
°
β angle
104.28
°
γ angle
120.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRu2
Cd
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.8403
eV/atom
Formation energy
0.8403
eV/atom
Corrected total energy
-33.9086
eV
Raw total energy
-33.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.0730
Total magnetisation
0.6251
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ru Cd

Computed at

2023-03-21 18:58:59.855673

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: agm005447979).

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 agm005447979
data_agm005447979
_cell_length_a     5.15152
_cell_length_b     5.15152
_cell_length_c     5.15152
_cell_angle_alpha  104.28370
_cell_angle_beta   104.28370
_cell_angle_gamma  120.43451
_cell_volume       102.30485
_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
  Cd1 Cd 0.75000 0.75000 0.00000 1.00000
  Cd2 Cd 0.25000 0.25000 0.00000 1.00000
  Ru1 Ru 0.87185 0.62815 0.50000 1.00000
  Ru2 Ru 0.62815 0.12815 0.75629 1.00000
  Ru3 Ru 0.37185 0.87185 0.24371 1.00000
  Ru4 Ru 0.12815 0.37185 0.50000 1.00000
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