Dy6Ga16Ir7

Alexandria ALEX

Alex-ID: agm008633293 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Dy6Ga16Ir7

Alex-ID

agm008633293

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

513.59

Å³

Cell a

8.9890

Cell b

8.9890

Cell c

8.9890

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy6Ga16Ir7

6.00 · 20.7%

16.00 · 55.2%

7.00 · 24.1%

Energy & Stability

Energy above hull

0.0586

eV/atom

Formation energy

-0.6719

eV/atom

Corrected total energy

-157.6025

Raw total energy

-157.6025

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.6339

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C16_5_spg225

Decomposition

Dy3Ga5Ir DyGaIr Dy2(Ga3Ir)3

Computed at

2024-12-31 04:08:58

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: agm008633293).

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 agm008633293
data_agm008633293
_cell_length_a     8.98896
_cell_length_b     8.98896
_cell_length_c     8.98896
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       513.58671
_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 0.28539 0.28539 0.71461 1.00000
  Dy2 Dy 0.71461 0.71461 0.28539 1.00000
  Dy3 Dy 0.71461 0.28539 0.71461 1.00000
  Dy4 Dy 0.71461 0.28539 0.28539 1.00000
  Dy5 Dy 0.28539 0.71461 0.28539 1.00000
  Dy6 Dy 0.28539 0.71461 0.71461 1.00000
  Ga1 Ga 0.66378 0.00866 0.66378 1.00000
  Ga2 Ga 0.66378 0.66378 0.00866 1.00000
  Ga3 Ga 0.00866 0.66378 0.66378 1.00000
  Ga4 Ga 0.66378 0.66378 0.66378 1.00000
  Ga5 Ga 0.33622 0.99134 0.33622 1.00000
  Ga6 Ga 0.33622 0.33622 0.99134 1.00000
  Ga7 Ga 0.33622 0.33622 0.33622 1.00000
  Ga8 Ga 0.99134 0.33622 0.33622 1.00000
  Ga9 Ga 0.87750 0.36750 0.87750 1.00000
  Ga10 Ga 0.87750 0.87750 0.36750 1.00000
  Ga11 Ga 0.36750 0.87750 0.87750 1.00000
  Ga12 Ga 0.87750 0.87750 0.87750 1.00000
  Ga13 Ga 0.12250 0.63250 0.12250 1.00000
  Ga14 Ga 0.12250 0.12250 0.63250 1.00000
  Ga15 Ga 0.12250 0.12250 0.12250 1.00000
  Ga16 Ga 0.63250 0.12250 0.12250 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
  Ir5 Ir 0.00000 0.50000 0.50000 1.00000
  Ir6 Ir 0.50000 0.00000 0.50000 1.00000
  Ir7 Ir 0.50000 0.00000 0.00000 1.00000

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