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Ce(YRu)2

Alexandria ALEX

Alex-ID: agm003397465 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce(YRu)2
Alex-ID
agm003397465
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
477.04
ų
Cell a
7.0433
Å
Cell b
6.7406
Å
Cell c
10.1524
Å
α angle
90.00
°
β angle
98.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(YRu)2
Ce
4.00 · 20.0%
Y
8.00 · 40.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.3443
eV/atom
Corrected total energy
-156.5333
eV
Raw total energy
-156.5333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
14.2369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1517_spg14

Decomposition

Ce(YRu)2

Computed at

2022-02-12 03:10:53.732181

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: agm003397465).

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 agm003397465
data_agm003397465
_cell_length_a     7.04327
_cell_length_b     6.74062
_cell_length_c     10.15240
_cell_angle_alpha  90.00000
_cell_angle_beta   98.22539
_cell_angle_gamma  90.00000
_cell_volume       477.03706
_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 0.50980 0.33546 0.36655 1.00000
  Ce2 Ce 0.49020 0.66454 0.63345 1.00000
  Ce3 Ce 0.00980 0.16454 0.36655 1.00000
  Ce4 Ce 0.99020 0.83546 0.63345 1.00000
  Y1 Y 0.44964 0.24464 0.02127 1.00000
  Y2 Y 0.94964 0.25536 0.02127 1.00000
  Y3 Y 0.05036 0.74464 0.97873 1.00000
  Y4 Y 0.55036 0.75536 0.97873 1.00000
  Y5 Y 0.88477 0.65210 0.28252 1.00000
  Y6 Y 0.38477 0.84790 0.28252 1.00000
  Y7 Y 0.61523 0.15210 0.71748 1.00000
  Y8 Y 0.11523 0.34790 0.71748 1.00000
  Ru1 Ru 0.73499 0.02264 0.18665 1.00000
  Ru2 Ru 0.23499 0.47736 0.18665 1.00000
  Ru3 Ru 0.76501 0.52264 0.81335 1.00000
  Ru4 Ru 0.26501 0.97736 0.81335 1.00000
  Ru5 Ru 0.78343 0.43397 0.51595 1.00000
  Ru6 Ru 0.28343 0.06603 0.51595 1.00000
  Ru7 Ru 0.71657 0.93397 0.48405 1.00000
  Ru8 Ru 0.21657 0.56603 0.48405 1.00000
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