Navigation

HEAS Data Platform · Materials Science Database

CeDy3Y2

Alexandria ALEX

Alex-ID: agm005665387 · Space group: Ibam (#72)

Basic Information

Formula
CeDy3Y2
Alex-ID
agm005665387
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
437.11
ų
Cell a
11.3588
Å
Cell b
8.8725
Å
Cell c
8.8728
Å
α angle
42.22
°
β angle
50.20
°
γ angle
50.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3Y2
Ce
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6015
eV/atom
Formation energy
0.5991
eV/atom
Corrected total energy
-58.1528
eV
Raw total energy
-58.1528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.5652
Total magnetisation
2.1626
μB

Additional Information

Prototype ID

AB2C3_2257_spg72

Decomposition

Dy5Y DyY5 Ce

Computed at

2023-08-25 08:45:49.779618

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: agm005665387).

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 agm005665387
data_agm005665387
_cell_length_a     11.35879
_cell_length_b     8.87253
_cell_length_c     8.87278
_cell_angle_alpha  42.21856
_cell_angle_beta   50.20130
_cell_angle_gamma  50.19997
_cell_volume       437.11445
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.25000 0.75000 1.00000
  Dy2 Dy 0.50000 0.75000 0.25000 1.00000
  Dy3 Dy 0.23415 0.01585 0.51585 1.00000
  Dy4 Dy 0.76585 0.48415 0.98415 1.00000
  Dy5 Dy 0.76585 0.98415 0.48415 1.00000
  Dy6 Dy 0.23415 0.51585 0.01585 1.00000
  Y1 Y 0.89507 0.34749 0.34749 1.00000
  Y2 Y 0.59006 0.15251 0.15251 1.00000
  Y3 Y 0.40994 0.84749 0.84749 1.00000
  Y4 Y 0.10493 0.65251 0.65251 1.00000
Get direct link