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Ce3Cd2Ru7

Alexandria ALEX

Alex-ID: agm025940958 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Cd2Ru7
Alex-ID
agm025940958
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.68
ų
Cell a
9.4068
Å
Cell b
9.4068
Å
Cell c
9.4068
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd2Ru7
Ce
3.00 · 25.0%
Cd
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.0773
eV/atom
Corrected total energy
-85.5075
eV
Raw total energy
-85.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3820
Total magnetisation
0.2489
μB

Additional Information

Prototype ID

A2B3C7_90_spg166

Decomposition

CeRu2 CeCdRu Ru

Computed at

2025-05-19 01:22:45

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: agm025940958).

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 agm025940958
data_agm025940958
_cell_length_a     9.40676
_cell_length_b     9.40676
_cell_length_c     9.40676
_cell_angle_alpha  33.48683
_cell_angle_beta   33.48683
_cell_angle_gamma  33.48683
_cell_volume       225.67829
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.13745 0.13745 0.13745 1.00000
  Ce3 Ce 0.86255 0.86255 0.86255 1.00000
  Cd1 Cd 0.33468 0.33468 0.33468 1.00000
  Cd2 Cd 0.66532 0.66532 0.66532 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.08056 0.59118 0.59118 1.00000
  Ru3 Ru 0.59118 0.59118 0.08056 1.00000
  Ru4 Ru 0.59118 0.08056 0.59118 1.00000
  Ru5 Ru 0.91944 0.40882 0.40882 1.00000
  Ru6 Ru 0.40882 0.91944 0.40882 1.00000
  Ru7 Ru 0.40882 0.40882 0.91944 1.00000
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