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Cd5Ru4

Alexandria ALEX

Alex-ID: agm005501909 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd5Ru4
Alex-ID
agm005501909
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.48
ų
Cell a
6.4751
Å
Cell b
6.4751
Å
Cell c
6.4751
Å
α angle
95.93
°
β angle
95.93
°
γ angle
142.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Ru4
Cd
5.00 · 55.6%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-39.2687
eV
Raw total energy
-39.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.6262
Total magnetisation
1.0292
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Ru Cd

Computed at

2023-03-19 14:53:05.961134

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: agm005501909).

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 agm005501909
data_agm005501909
_cell_length_a     6.47508
_cell_length_b     6.47508
_cell_length_c     6.47508
_cell_angle_alpha  95.92874
_cell_angle_beta   95.92874
_cell_angle_gamma  142.50599
_cell_volume       156.47620
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.67144 0.67144 0.34288 1.00000
  Cd3 Cd 0.32856 0.67144 0.00000 1.00000
  Cd4 Cd 0.67144 0.32856 0.00000 1.00000
  Cd5 Cd 0.32856 0.32856 0.65712 1.00000
  Ru1 Ru 0.64489 0.00000 0.64489 1.00000
  Ru2 Ru 0.35511 0.00000 0.35511 1.00000
  Ru3 Ru 0.00000 0.64489 0.64489 1.00000
  Ru4 Ru 0.00000 0.35511 0.35511 1.00000
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