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Dy6ZnGa2

Alexandria ALEX

Alex-ID: agm005803779 · Space group: Immm (#71)

Basic Information

Formula
Dy6ZnGa2
Alex-ID
agm005803779
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
479.18
ų
Cell a
8.5480
Å
Cell b
8.5480
Å
Cell c
8.5480
Å
α angle
105.63
°
β angle
111.79
°
γ angle
111.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ZnGa2
Dy
12.00 · 66.7%
Zn
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.3465
eV/atom
Corrected total energy
-76.1559
eV
Raw total energy
-76.1559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
15.8433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Dy2Zn Dy3Ga2 Dy

Computed at

2023-07-10 17:23:12.703113

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: agm005803779).

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 agm005803779
data_agm005803779
_cell_length_a     8.54800
_cell_length_b     8.54800
_cell_length_c     8.54800
_cell_angle_alpha  105.62735
_cell_angle_beta   111.78779
_cell_angle_gamma  111.06645
_cell_volume       479.17821
_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 0.55296 0.73001 0.82295 1.00000
  Dy2 Dy 0.44704 0.26999 0.17705 1.00000
  Dy3 Dy 0.09293 0.26999 0.82295 1.00000
  Dy4 Dy 0.90707 0.73001 0.17705 1.00000
  Dy5 Dy 0.80440 0.75383 0.55822 1.00000
  Dy6 Dy 0.19560 0.24617 0.44178 1.00000
  Dy7 Dy 0.19560 0.75383 0.94943 1.00000
  Dy8 Dy 0.80440 0.24617 0.05057 1.00000
  Dy9 Dy 0.70674 0.38284 0.67610 1.00000
  Dy10 Dy 0.29326 0.61716 0.32390 1.00000
  Dy11 Dy 0.29326 0.96935 0.67610 1.00000
  Dy12 Dy 0.70674 0.03065 0.32390 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.37730 0.87730 1.00000
  Ga2 Ga 0.50000 0.62270 0.12270 1.00000
  Ga3 Ga 0.64761 0.00000 0.64761 1.00000
  Ga4 Ga 0.35239 1.00000 0.35239 1.00000
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