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Dy3Al8Cu3

Alexandria ALEX

Alex-ID: agm005681318 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Al8Cu3
Alex-ID
agm005681318
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.59
ų
Cell a
4.2883
Å
Cell b
8.1462
Å
Cell c
8.1021
Å
α angle
71.33
°
β angle
74.65
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Al8Cu3
Dy
3.00 · 21.4%
Al
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.3914
eV/atom
Corrected total energy
-61.7347
eV
Raw total energy
-61.7347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
7.2224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

DyAl3Cu2 Dy3Al7Cu2 DyAl3Cu

Computed at

2023-06-29 09:24:27.952457

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: agm005681318).

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 agm005681318
data_agm005681318
_cell_length_a     4.28827
_cell_length_b     8.14619
_cell_length_c     8.10208
_cell_angle_alpha  71.32880
_cell_angle_beta   74.65442
_cell_angle_gamma  74.73955
_cell_volume       253.59283
_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
  Dy1 Dy 0.29702 0.69823 0.70773 1.00000
  Dy2 Dy 0.70298 0.30177 0.29227 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13816 0.14596 0.57773 1.00000
  Al2 Al 0.86184 0.85404 0.42227 1.00000
  Al3 Al 0.85412 0.42293 0.86883 1.00000
  Al4 Al 0.14588 0.57707 0.13117 1.00000
  Al5 Al 0.50192 0.68577 0.31039 1.00000
  Al6 Al 0.49808 0.31423 0.68961 1.00000
  Al7 Al 0.34593 0.03586 0.27228 1.00000
  Al8 Al 0.65407 0.96414 0.72772 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.65441 0.70311 0.98807 1.00000
  Cu3 Cu 0.34559 0.29689 0.01193 1.00000
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