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Ce2Dy12Y5

Alexandria ALEX

Alex-ID: agm005668708 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy12Y5
Alex-ID
agm005668708
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
617.15
ų
Cell a
6.9102
Å
Cell b
16.8024
Å
Cell c
8.6297
Å
α angle
139.51
°
β angle
90.00
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy12Y5
Ce
2.00 · 10.5%
Dy
12.00 · 63.2%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.1645
eV/atom
Corrected total energy
-96.3025
eV
Raw total energy
-96.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.0645
Total magnetisation
1.8614
μB

Additional Information

Prototype ID

A2B5C12_90_spg12

Decomposition

Dy5Y DyY5 Ce

Computed at

2023-06-26 16:36:13.815185

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: agm005668708).

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 agm005668708
data_agm005668708
_cell_length_a     6.91019
_cell_length_b     16.80239
_cell_length_c     8.62975
_cell_angle_alpha  139.50723
_cell_angle_beta   90.00000
_cell_angle_gamma  101.86645
_cell_volume       617.15260
_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 0.69764 1.00000 1.00000 1.00000
  Ce2 Ce 0.30236 0.00000 0.00000 1.00000
  Dy1 Dy 0.86054 0.72107 0.67462 1.00000
  Dy2 Dy 0.05317 0.59803 0.80864 1.00000
  Dy3 Dy 0.54486 0.59803 0.80864 1.00000
  Dy4 Dy 0.15369 0.79052 0.41508 1.00000
  Dy5 Dy 0.63683 0.79052 0.41508 1.00000
  Dy6 Dy 0.55074 0.10149 0.79173 1.00000
  Dy7 Dy 0.44926 0.89851 0.20827 1.00000
  Dy8 Dy 0.84631 0.20948 0.58492 1.00000
  Dy9 Dy 0.36317 0.20948 0.58492 1.00000
  Dy10 Dy 0.94683 0.40197 0.19136 1.00000
  Dy11 Dy 0.45514 0.40197 0.19136 1.00000
  Dy12 Dy 0.13946 0.27893 0.32538 1.00000
  Y1 Y 0.34540 0.69080 0.59859 1.00000
  Y2 Y 0.24705 0.49409 0.98074 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.75295 0.50591 0.01926 1.00000
  Y5 Y 0.65460 0.30920 0.40141 1.00000
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