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CeDy3Fe5

Alexandria ALEX

Alex-ID: agm072294797 · Space group: P1 (#1)

Basic Information

Formula
CeDy3Fe5
Alex-ID
agm072294797
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.51
ų
Cell a
5.5219
Å
Cell b
5.5848
Å
Cell c
6.2239
Å
α angle
107.05
°
β angle
104.06
°
γ angle
100.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3Fe5
Ce
1.00 · 11.1%
Dy
3.00 · 33.3%
Fe
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.0374
eV/atom
Corrected total energy
-61.7218
eV
Raw total energy
-61.7218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.8762
Total magnetisation
7.0164
μB

Additional Information

Prototype ID

AB3C5_1200_spg1

Decomposition

CeDy2Fe DyFe2 CeFe

Computed at

2024-09-24 07:16:57.110452

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: agm072294797).

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 agm072294797
data_agm072294797
_cell_length_a     5.52188
_cell_length_b     5.58483
_cell_length_c     6.22394
_cell_angle_alpha  107.04968
_cell_angle_beta   104.05743
_cell_angle_gamma  100.20154
_cell_volume       171.50759
_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 0.09111 0.98250 0.03267 1.00000
  Dy1 Dy 0.69001 0.47908 0.52772 1.00000
  Dy2 Dy 0.34907 0.91994 0.57245 1.00000
  Dy3 Dy 0.42279 0.52857 0.98354 1.00000
  Fe1 Fe 0.65697 0.10024 0.07929 1.00000
  Fe2 Fe 0.11995 0.33887 0.46588 1.00000
  Fe3 Fe 0.81393 0.93715 0.37994 1.00000
  Fe4 Fe 0.95576 0.51530 0.17183 1.00000
  Fe5 Fe 0.90040 0.19835 0.78668 1.00000
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