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CdRu4

Alexandria ALEX

Alex-ID: agm005409079 · Space group: I4/m (#87)

Basic Information

Formula
CdRu4
Alex-ID
agm005409079
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
75.18
ų
Cell a
4.8157
Å
Cell b
4.8157
Å
Cell c
4.8157
Å
α angle
99.26
°
β angle
99.26
°
γ angle
132.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRu4
Cd
1.00 · 20.0%
Ru
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
0.3568
eV/atom
Corrected total energy
-36.2429
eV
Raw total energy
-36.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5187
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Ru Cd

Computed at

2023-03-17 20:22:45.676193

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: agm005409079).

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 agm005409079
data_agm005409079
_cell_length_a     4.81572
_cell_length_b     4.81572
_cell_length_c     4.81572
_cell_angle_alpha  99.25910
_cell_angle_beta   99.25910
_cell_angle_gamma  132.70326
_cell_volume       75.18033
_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
  Ru1 Ru 0.59468 0.18757 0.78225 1.00000
  Ru2 Ru 0.40532 0.81243 0.21775 1.00000
  Ru3 Ru 0.18757 0.40532 0.59289 1.00000
  Ru4 Ru 0.81243 0.59468 0.40711 1.00000
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