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DyCu8

Alexandria ALEX

Alex-ID: agm002335355 · Space group: I4/mmm (#139)

Basic Information

Formula
DyCu8
Alex-ID
agm002335355
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.74
ų
Cell a
3.9826
Å
Cell b
5.9246
Å
Cell c
5.9246
Å
α angle
83.79
°
β angle
70.85
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCu8
Cu
8.00 · 88.9%
Dy
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
0.0876
eV/atom
Corrected total energy
-37.0952
eV
Raw total energy
-37.0952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

DyCu5 Cu

Computed at

2019-02-08 06:06:00

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: agm002335355).

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 agm002335355
data_agm002335355
_cell_length_a     3.98258
_cell_length_b     5.92459
_cell_length_c     5.92459
_cell_angle_alpha  83.78778
_cell_angle_beta   70.84718
_cell_angle_gamma  70.84718
_cell_volume       124.74416
_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
  Cu1 Cu 0.68043 0.00033 0.64002 1.00000
  Cu2 Cu 0.31957 0.99967 0.35998 1.00000
  Cu3 Cu 0.68043 0.64002 0.00033 1.00000
  Cu4 Cu 0.34913 0.65455 0.65455 1.00000
  Cu5 Cu 0.00000 0.65461 0.34539 1.00000
  Cu6 Cu 0.00000 0.34539 0.65461 1.00000
  Cu7 Cu 0.65087 0.34545 0.34545 1.00000
  Cu8 Cu 0.31957 0.35998 0.99967 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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