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CeDyCu4

Alexandria ALEX

Alex-ID: agm014636236 · Space group: Cmcm (#63)

Basic Information

Formula
CeDyCu4
Alex-ID
agm014636236
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
223.87
ų
Cell a
8.2012
Å
Cell b
8.2012
Å
Cell c
4.3089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyCu4
Ce
2.00 · 16.7%
Dy
2.00 · 16.7%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.1558
eV/atom
Corrected total energy
-56.2248
eV
Raw total energy
-56.2248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.1402
Total magnetisation
1.0834
μB

Additional Information

Prototype ID

ABC4_4119_spg15

Decomposition

CeCu2 DyCu2

Computed at

2025-02-07 01:36:50

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: agm014636236).

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 agm014636236
data_agm014636236
_cell_length_a     8.20122
_cell_length_b     8.20122
_cell_length_c     4.30886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.42496
_cell_volume       223.86895
_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 0.37481 0.62519 0.25000 1.00000
  Ce2 Ce 0.62519 0.37481 0.75000 1.00000
  Dy1 Dy 0.87429 0.12571 0.25000 1.00000
  Dy2 Dy 0.12571 0.87429 0.75000 1.00000
  Cu1 Cu 0.19831 0.28103 0.75000 1.00000
  Cu2 Cu 0.03820 0.45499 0.75000 1.00000
  Cu3 Cu 0.28103 0.19831 0.25000 1.00000
  Cu4 Cu 0.45499 0.03820 0.25000 1.00000
  Cu5 Cu 0.80169 0.71897 0.25000 1.00000
  Cu6 Cu 0.71897 0.80169 0.75000 1.00000
  Cu7 Cu 0.96180 0.54501 0.25000 1.00000
  Cu8 Cu 0.54501 0.96180 0.75000 1.00000
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