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CeDy5Y4

Alexandria ALEX

Alex-ID: agm006069488 · Space group: C2/m (#12)

Basic Information

Formula
CeDy5Y4
Alex-ID
agm006069488
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.04
ų
Cell a
3.6732
Å
Cell b
8.1890
Å
Cell c
11.0117
Å
α angle
97.06
°
β angle
99.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy5Y4
Ce
1.00 · 10.0%
Dy
5.00 · 50.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
0.0929
eV/atom
Corrected total energy
-53.8758
eV
Raw total energy
-53.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
20.5623
Total magnetisation
1.4425
μB

Additional Information

Prototype ID

AB4C5_271_spg12

Decomposition

Dy5Y DyY5 Ce

Computed at

2023-10-18 12:19:37

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: agm006069488).

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 agm006069488
data_agm006069488
_cell_length_a     3.67317
_cell_length_b     8.18896
_cell_length_c     11.01165
_cell_angle_alpha  97.05605
_cell_angle_beta   99.60099
_cell_angle_gamma  90.00000
_cell_volume       324.04028
_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 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.71691 0.64098 0.43383 1.00000
  Dy2 Dy 0.90439 0.24214 0.80879 1.00000
  Dy3 Dy 0.09561 0.75786 0.19121 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.28309 0.35902 0.56617 1.00000
  Y1 Y 0.31373 0.94695 0.62747 1.00000
  Y2 Y 0.88819 0.66859 0.77638 1.00000
  Y3 Y 0.68627 0.05305 0.37253 1.00000
  Y4 Y 0.11181 0.33141 0.22362 1.00000
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