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Dy2Ga3Cu5

Alexandria ALEX

Alex-ID: agm005588239 · Space group: Ibam (#72)

Basic Information

Formula
Dy2Ga3Cu5
Alex-ID
agm005588239
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
338.90
ų
Cell a
5.7264
Å
Cell b
8.2241
Å
Cell c
8.2241
Å
α angle
87.30
°
β angle
69.57
°
γ angle
69.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ga3Cu5
Dy
4.00 · 20.0%
Ga
6.00 · 30.0%
Cu
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.3191
eV/atom
Corrected total energy
-84.5715
eV
Raw total energy
-84.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.5972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Dy3Ga5Cu6 DyGaCu Cu

Computed at

2023-06-26 08:43:08.950380

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: agm005588239).

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 agm005588239
data_agm005588239
_cell_length_a     5.72643
_cell_length_b     8.22414
_cell_length_c     8.22414
_cell_angle_alpha  87.30280
_cell_angle_beta   69.57343
_cell_angle_gamma  69.57342
_cell_volume       338.90382
_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 0.26167 0.86397 0.61255 1.00000
  Dy2 Dy 0.23833 0.38745 0.13603 1.00000
  Dy3 Dy 0.73833 0.13603 0.38745 1.00000
  Dy4 Dy 0.76167 0.61255 0.86397 1.00000
  Ga1 Ga 0.12516 0.24346 0.50753 1.00000
  Ga2 Ga 0.37484 0.49247 0.75654 1.00000
  Ga3 Ga 0.87484 0.75654 0.49247 1.00000
  Ga4 Ga 0.62516 0.50753 0.24346 1.00000
  Ga5 Ga 0.25000 0.00021 0.99979 1.00000
  Ga6 Ga 0.75000 0.99979 0.00021 1.00000
  Cu1 Cu 0.35313 0.02734 0.26531 1.00000
  Cu2 Cu 0.14687 0.73469 0.97266 1.00000
  Cu3 Cu 0.64687 0.97266 0.73469 1.00000
  Cu4 Cu 0.85313 0.26531 0.02734 1.00000
  Cu5 Cu 0.25000 0.23548 0.76452 1.00000
  Cu6 Cu 0.75000 0.76452 0.23548 1.00000
  Cu7 Cu 0.25000 0.50053 0.49947 1.00000
  Cu8 Cu 0.75000 0.49947 0.50053 1.00000
  Cu9 Cu 0.25000 0.76420 0.23580 1.00000
  Cu10 Cu 0.75000 0.23580 0.76420 1.00000
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