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Ce(Dy2Al)2

Alexandria ALEX

Alex-ID: agm003449505 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce(Dy2Al)2
Alex-ID
agm003449505
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
380.39
ų
Cell a
8.2208
Å
Cell b
6.4798
Å
Cell c
8.0341
Å
α angle
90.00
°
β angle
117.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Dy2Al)2
Ce
2.00 · 14.3%
Dy
8.00 · 57.1%
Al
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-64.6114
eV
Raw total energy
-64.6114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.3748
Total magnetisation
1.8142
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Dy2Al Ce

Computed at

2022-02-15 23:49:25.951993

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: agm003449505).

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 agm003449505
data_agm003449505
_cell_length_a     8.22081
_cell_length_b     6.47975
_cell_length_c     8.03414
_cell_angle_alpha  90.00000
_cell_angle_beta   117.27282
_cell_angle_gamma  90.00000
_cell_volume       380.39371
_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 0.25017 0.75000 0.31690 1.00000
  Ce2 Ce 0.74983 0.25000 0.68310 1.00000
  Dy1 Dy 0.56742 0.49503 0.23755 1.00000
  Dy2 Dy 0.09581 0.75000 0.88610 1.00000
  Dy3 Dy 0.90419 0.25000 0.11390 1.00000
  Dy4 Dy 0.56742 0.00497 0.23755 1.00000
  Dy5 Dy 0.04568 0.25000 0.55009 1.00000
  Dy6 Dy 0.43258 0.99503 0.76245 1.00000
  Dy7 Dy 0.43258 0.50497 0.76245 1.00000
  Dy8 Dy 0.95432 0.75000 0.44991 1.00000
  Al1 Al 0.79499 0.75000 0.01558 1.00000
  Al2 Al 0.20501 0.25000 0.98442 1.00000
  Al3 Al 0.33094 0.25000 0.38900 1.00000
  Al4 Al 0.66906 0.75000 0.61100 1.00000
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