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Ce2Dy5Y6

Alexandria ALEX

Alex-ID: agm005652833 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2Dy5Y6
Alex-ID
agm005652833
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
844.44
ų
Cell a
3.5721
Å
Cell b
11.6467
Å
Cell c
20.2973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy5Y6
Ce
4.00 · 15.4%
Dy
10.00 · 38.5%
Y
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
0.1391
eV/atom
Corrected total energy
-143.7124
eV
Raw total energy
-143.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
49.4549
Total magnetisation
3.6188
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Dy5Y DyY5 Ce

Computed at

2023-06-21 07:47:28.690729

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: agm005652833).

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 agm005652833
data_agm005652833
_cell_length_a     3.57210
_cell_length_b     11.64673
_cell_length_c     20.29733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       844.43600
_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 0.32881 0.28405 1.00000
  Ce2 Ce 0.00000 0.67119 0.71595 1.00000
  Ce3 Ce 0.00000 0.82881 0.21595 1.00000
  Ce4 Ce 0.00000 0.17119 0.78405 1.00000
  Dy1 Dy 0.50000 0.30007 0.44604 1.00000
  Dy2 Dy 0.50000 0.69993 0.55396 1.00000
  Dy3 Dy 0.50000 0.80007 0.05396 1.00000
  Dy4 Dy 0.50000 0.19993 0.94604 1.00000
  Dy5 Dy 0.50000 0.58752 0.27739 1.00000
  Dy6 Dy 0.50000 0.41248 0.72261 1.00000
  Dy7 Dy 0.50000 0.08752 0.22261 1.00000
  Dy8 Dy 0.50000 0.91248 0.77739 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.08081 0.36529 1.00000
  Y2 Y 0.00000 0.91919 0.63471 1.00000
  Y3 Y 0.00000 0.58081 0.13471 1.00000
  Y4 Y 0.00000 0.41919 0.86529 1.00000
  Y5 Y 0.50000 0.32203 0.13114 1.00000
  Y6 Y 0.50000 0.67797 0.86886 1.00000
  Y7 Y 0.50000 0.82203 0.36886 1.00000
  Y8 Y 0.50000 0.17797 0.63114 1.00000
  Y9 Y 0.00000 0.56009 0.42238 1.00000
  Y10 Y 0.00000 0.43991 0.57762 1.00000
  Y11 Y 0.00000 0.06009 0.07762 1.00000
  Y12 Y 0.00000 0.93991 0.92238 1.00000
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