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Dy3Ga8Au3

Alexandria ALEX

Alex-ID: agm003376476 · Space group: Immm (#71)

Basic Information

Formula
Dy3Ga8Au3
Alex-ID
agm003376476
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.16
ų
Cell a
4.3340
Å
Cell b
8.3101
Å
Cell c
8.3101
Å
α angle
71.05
°
β angle
74.88
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ga8Au3
Dy
3.00 · 21.4%
Ga
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.5437
eV/atom
Corrected total energy
-55.4892
eV
Raw total energy
-55.4892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
3.3344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Dy2Ga5Au3 Dy4Ga12Au DyGa2Au

Computed at

2022-02-08 23:45:41.671063

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: agm003376476).

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 agm003376476
data_agm003376476
_cell_length_a     4.33402
_cell_length_b     8.31011
_cell_length_c     8.31011
_cell_angle_alpha  71.05426
_cell_angle_beta   74.88437
_cell_angle_gamma  74.88437
_cell_volume       268.15887
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.80787 0.19213 0.19213 1.00000
  Dy3 Dy 0.19213 0.80787 0.80787 1.00000
  Ga1 Ga 0.64126 0.07833 0.63915 1.00000
  Ga2 Ga 0.35874 0.92167 0.36085 1.00000
  Ga3 Ga 0.64126 0.63915 0.07833 1.00000
  Ga4 Ga 0.35874 0.36085 0.92167 1.00000
  Ga5 Ga 0.83716 0.79126 0.53442 1.00000
  Ga6 Ga 0.16284 0.20874 0.46558 1.00000
  Ga7 Ga 0.83716 0.53442 0.79126 1.00000
  Ga8 Ga 0.16284 0.46558 0.20874 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.79114 0.20886 1.00000
  Au3 Au 0.00000 0.20886 0.79114 1.00000
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