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Ce2(DyRu)5

Alexandria ALEX

Alex-ID: agm003373541 · Space group: C2/m (#12)

Basic Information

Formula
Ce2(DyRu)5
Alex-ID
agm003373541
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.80
ų
Cell a
3.4924
Å
Cell b
7.3667
Å
Cell c
11.7135
Å
α angle
105.28
°
β angle
90.00
°
γ angle
103.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(DyRu)5
Ce
2.00 · 16.7%
Dy
5.00 · 41.7%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.2960
eV/atom
Corrected total energy
-84.8174
eV
Raw total energy
-84.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Dy4Ru3 Ce(DyRu)2 DyRu2

Computed at

2022-02-08 21:00:26.117809

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: agm003373541).

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 agm003373541
data_agm003373541
_cell_length_a     3.49238
_cell_length_b     7.36671
_cell_length_c     11.71351
_cell_angle_alpha  105.27672
_cell_angle_beta   90.00000
_cell_angle_gamma  103.71179
_cell_volume       281.79647
_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 0.02224 0.04447 0.78631 1.00000
  Ce2 Ce 0.97776 0.95553 0.21369 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.66494 0.32989 0.05681 1.00000
  Dy3 Dy 0.76694 0.53387 0.36783 1.00000
  Dy4 Dy 0.23306 0.46613 0.63217 1.00000
  Dy5 Dy 0.33506 0.67011 0.94319 1.00000
  Ru1 Ru 0.10926 0.21853 0.38974 1.00000
  Ru2 Ru 0.68035 0.36071 0.80393 1.00000
  Ru3 Ru 0.31965 0.63929 0.19607 1.00000
  Ru4 Ru 0.89074 0.78147 0.61026 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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