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CeDyEr4

Alexandria ALEX

Alex-ID: agm005753718 · Space group: C2/m (#12)

Basic Information

Formula
CeDyEr4
Alex-ID
agm005753718
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.24
ų
Cell a
3.5373
Å
Cell b
6.1304
Å
Cell c
17.0560
Å
α angle
96.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyEr4
Ce
2.00 · 16.7%
Dy
2.00 · 16.7%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-57.3249
eV
Raw total energy
-57.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
20.4101
Total magnetisation
1.5749
μB

Additional Information

Prototype ID

ABC4_2187_spg12

Decomposition

Dy5Er4 DyEr5 Ce

Computed at

2023-08-05 00:21:31.864195

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: agm005753718).

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 agm005753718
data_agm005753718
_cell_length_a     3.53733
_cell_length_b     6.13043
_cell_length_c     17.05601
_cell_angle_alpha  96.83491
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.23744
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.49980 0.61342 0.33253 1.00000
  Er2 Er 0.99980 0.38658 0.16747 1.00000
  Er3 Er 0.50020 0.38658 0.66747 1.00000
  Er4 Er 0.00020 0.61342 0.83253 1.00000
  Er5 Er 0.99965 0.10917 0.33378 1.00000
  Er6 Er 0.49965 0.89083 0.16622 1.00000
  Er7 Er 0.00035 0.89083 0.66622 1.00000
  Er8 Er 0.50035 0.10917 0.83378 1.00000
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