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Dy3Ga5Cu6

Alexandria ALEX

Alex-ID: agm015707682 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Dy3Ga5Cu6
Alex-ID
agm015707682
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
472.95
ų
Cell a
4.1897
Å
Cell b
8.9997
Å
Cell c
12.5433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ga5Cu6
Dy
6.00 · 21.4%
Ga
10.00 · 35.7%
Cu
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.3979
eV/atom
Corrected total energy
-118.9753
eV
Raw total energy
-118.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
16.7459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Dy3Ga5Cu6

Computed at

2025-01-20 18:14:04

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: agm015707682).

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 agm015707682
data_agm015707682
_cell_length_a     4.18966
_cell_length_b     8.99969
_cell_length_c     12.54326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.95171
_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 0.00000 0.24678 0.69457 1.00000
  Dy2 Dy 0.50000 0.75322 0.19457 1.00000
  Dy3 Dy 0.50000 0.75322 0.80543 1.00000
  Dy4 Dy 0.00000 0.26504 0.00000 1.00000
  Dy5 Dy 0.50000 0.73496 0.50000 1.00000
  Dy6 Dy 0.00000 0.24678 0.30543 1.00000
  Ga1 Ga 0.00000 0.98104 0.86666 1.00000
  Ga2 Ga 0.00000 0.60479 0.66816 1.00000
  Ga3 Ga 0.00000 0.74401 0.00000 1.00000
  Ga4 Ga 0.50000 0.01896 0.63334 1.00000
  Ga5 Ga 0.50000 0.25599 0.50000 1.00000
  Ga6 Ga 0.00000 0.98104 0.13334 1.00000
  Ga7 Ga 0.50000 0.01896 0.36666 1.00000
  Ga8 Ga 0.00000 0.60479 0.33184 1.00000
  Ga9 Ga 0.50000 0.39521 0.83184 1.00000
  Ga10 Ga 0.50000 0.39521 0.16816 1.00000
  Cu1 Cu 0.00000 0.53155 0.86826 1.00000
  Cu2 Cu 0.50000 0.46845 0.63174 1.00000
  Cu3 Cu 0.50000 0.11826 0.83505 1.00000
  Cu4 Cu 0.50000 0.95519 0.00000 1.00000
  Cu5 Cu 0.00000 0.04481 0.50000 1.00000
  Cu6 Cu 0.00000 0.88174 0.66495 1.00000
  Cu7 Cu 0.00000 0.88174 0.33505 1.00000
  Cu8 Cu 0.50000 0.55058 0.00000 1.00000
  Cu9 Cu 0.00000 0.53155 0.13174 1.00000
  Cu10 Cu 0.50000 0.11826 0.16495 1.00000
  Cu11 Cu 0.00000 0.44942 0.50000 1.00000
  Cu12 Cu 0.50000 0.46845 0.36826 1.00000
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