Dy6Ga7Cu16

Alexandria ALEX

Alex-ID: agm008640107 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Dy6Ga7Cu16

Alex-ID

agm008640107

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

467.23

Å³

Cell a

8.7100

Cell b

8.7100

Cell c

8.7100

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy6Ga7Cu16

6.00 · 20.7%

7.00 · 24.1%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0105

eV/atom

Formation energy

-0.3217

eV/atom

Corrected total energy

-124.7153

Raw total energy

-124.7152

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

17.5292

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Dy3Ga5Cu6 DyGaCu Cu

Computed at

2024-07-08 23:52:11.512710

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: agm008640107).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008640107
data_agm008640107
_cell_length_a     8.70997
_cell_length_b     8.70997
_cell_length_c     8.70997
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       467.23450
_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 0.28703 0.28703 0.71297 1.00000
  Dy2 Dy 0.28703 0.71297 0.71297 1.00000
  Dy3 Dy 0.71297 0.28703 0.71297 1.00000
  Dy4 Dy 0.71297 0.71297 0.28703 1.00000
  Dy5 Dy 0.71297 0.28703 0.28703 1.00000
  Dy6 Dy 0.28703 0.71297 0.28703 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.50000 0.50000 0.00000 1.00000
  Ga6 Ga 0.50000 0.00000 0.00000 1.00000
  Ga7 Ga 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.12119 0.12119 0.63642 1.00000
  Cu2 Cu 0.63642 0.12119 0.12119 1.00000
  Cu3 Cu 0.12119 0.63642 0.12119 1.00000
  Cu4 Cu 0.12119 0.12119 0.12119 1.00000
  Cu5 Cu 0.87881 0.87881 0.36358 1.00000
  Cu6 Cu 0.36358 0.87881 0.87881 1.00000
  Cu7 Cu 0.87881 0.36358 0.87881 1.00000
  Cu8 Cu 0.87881 0.87881 0.87881 1.00000
  Cu9 Cu 0.32672 0.32672 0.01984 1.00000
  Cu10 Cu 0.01984 0.32672 0.32672 1.00000
  Cu11 Cu 0.32672 0.01984 0.32672 1.00000
  Cu12 Cu 0.32672 0.32672 0.32672 1.00000
  Cu13 Cu 0.67328 0.67328 0.98016 1.00000
  Cu14 Cu 0.98016 0.67328 0.67328 1.00000
  Cu15 Cu 0.67328 0.98016 0.67328 1.00000
  Cu16 Cu 0.67328 0.67328 0.67328 1.00000

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