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CeDy5Au6

Alexandria ALEX

Alex-ID: agm006106975 · Space group: Immm (#71)

Basic Information

Formula
CeDy5Au6
Alex-ID
agm006106975
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.36
ų
Cell a
5.1241
Å
Cell b
7.1908
Å
Cell c
8.8916
Å
α angle
113.85
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy5Au6
Au
6.00 · 50.0%
Ce
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.8081
eV/atom
Corrected total energy
-58.3134
eV
Raw total energy
-58.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.4228
Total magnetisation
0.9532
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

DyAu CeAu

Computed at

2023-08-23 17:06:02.374748

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: agm006106975).

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 agm006106975
data_agm006106975
_cell_length_a     5.12409
_cell_length_b     7.19081
_cell_length_c     8.89161
_cell_angle_alpha  113.85144
_cell_angle_beta   106.75925
_cell_angle_gamma  90.00286
_cell_volume       284.35953
_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
  Au1 Au 0.82921 0.57253 0.65856 1.00000
  Au2 Au 0.82930 0.08603 0.65857 1.00000
  Au3 Au 0.49995 0.73645 1.00000 1.00000
  Au4 Au 0.50005 0.26355 0.00000 1.00000
  Au5 Au 0.17070 0.91397 0.34143 1.00000
  Au6 Au 0.17079 0.42747 0.34144 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66479 0.16480 0.32960 1.00000
  Dy2 Dy 0.33183 0.33180 0.66361 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66817 0.66820 0.33639 1.00000
  Dy5 Dy 0.33521 0.83520 0.67040 1.00000
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