Dy2(GaCu3)3

Alexandria ALEX

Alex-ID: agm026761633 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Dy2(GaCu3)3

Alex-ID

agm026761633

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

419.74

Å³

Cell a

7.4086

Cell b

7.4086

Cell c

8.7176

α angle

90.00

β angle

90.00

γ angle

118.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2(GaCu3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0127

eV/atom

Formation energy

-0.2442

eV/atom

Corrected total energy

-118.3073

Raw total energy

-118.3073

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0344

DOS at Fermi level

11.7378

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_85_spg63

Decomposition

Dy3Ga5Cu6 DyGaCu Cu

Computed at

2025-01-04 04:42:07

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: agm026761633).

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 agm026761633
data_agm026761633
_cell_length_a     7.40855
_cell_length_b     7.40855
_cell_length_c     8.71757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.68914
_cell_volume       419.73870
_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 0.48154 0.17522 0.75000 1.00000
  Dy2 Dy 0.51846 0.82478 0.25000 1.00000
  Dy3 Dy 0.17522 0.48154 0.75000 1.00000
  Dy4 Dy 0.82478 0.51846 0.25000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.18440 0.81560 0.50000 1.00000
  Ga4 Ga 0.81560 0.18440 0.00000 1.00000
  Ga5 Ga 0.81560 0.18440 0.50000 1.00000
  Ga6 Ga 0.18440 0.81560 0.00000 1.00000
  Cu1 Cu 0.65116 0.65116 0.75000 1.00000
  Cu2 Cu 0.34884 0.34884 0.25000 1.00000
  Cu3 Cu 0.84061 0.84061 0.02077 1.00000
  Cu4 Cu 0.15939 0.15939 0.52077 1.00000
  Cu5 Cu 0.84061 0.84061 0.47923 1.00000
  Cu6 Cu 0.15939 0.15939 0.97923 1.00000
  Cu7 Cu 0.85508 0.04804 0.75000 1.00000
  Cu8 Cu 0.14492 0.95196 0.25000 1.00000
  Cu9 Cu 0.04804 0.85508 0.75000 1.00000
  Cu10 Cu 0.95196 0.14492 0.25000 1.00000
  Cu11 Cu 0.51452 0.84358 0.59278 1.00000
  Cu12 Cu 0.48548 0.15642 0.09278 1.00000
  Cu13 Cu 0.84358 0.51452 0.90722 1.00000
  Cu14 Cu 0.15642 0.48548 0.40722 1.00000
  Cu15 Cu 0.48548 0.15642 0.40722 1.00000
  Cu16 Cu 0.51452 0.84358 0.90722 1.00000
  Cu17 Cu 0.15642 0.48548 0.09278 1.00000
  Cu18 Cu 0.84358 0.51452 0.59278 1.00000

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