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Dy2Zn5Ga3

Alexandria ALEX

Alex-ID: agm005589179 · Space group: Ibam (#72)

Basic Information

Formula
Dy2Zn5Ga3
Alex-ID
agm005589179
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
365.61
ų
Cell a
5.8751
Å
Cell b
8.4334
Å
Cell c
8.4334
Å
α angle
78.37
°
β angle
69.62
°
γ angle
69.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zn5Ga3
Dy
4.00 · 20.0%
Zn
10.00 · 50.0%
Ga
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.4043
eV/atom
Corrected total energy
-57.4592
eV
Raw total energy
-57.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.5241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Dy2Zn17 Dy3(ZnGa)4 Dy(ZnGa)2

Computed at

2023-06-25 19:03:06.190836

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: agm005589179).

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 agm005589179
data_agm005589179
_cell_length_a     5.87510
_cell_length_b     8.43335
_cell_length_c     8.43335
_cell_angle_alpha  78.36959
_cell_angle_beta   69.61507
_cell_angle_gamma  69.61508
_cell_volume       365.61282
_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 0.12435 0.62840 0.12289 1.00000
  Dy2 Dy 0.62435 0.12289 0.62840 1.00000
  Dy3 Dy 0.87565 0.37160 0.87711 1.00000
  Dy4 Dy 0.37565 0.87711 0.37160 1.00000
  Zn1 Zn 0.37218 0.26161 0.99402 1.00000
  Zn2 Zn 0.87218 0.99402 0.26161 1.00000
  Zn3 Zn 0.62782 0.73839 0.00598 1.00000
  Zn4 Zn 0.12782 0.00598 0.73839 1.00000
  Zn5 Zn 0.50386 0.74614 0.74614 1.00000
  Zn6 Zn 0.49614 0.25386 0.25386 1.00000
  Zn7 Zn 0.75000 0.50000 0.50000 1.00000
  Zn8 Zn 0.25000 0.50000 0.50000 1.00000
  Zn9 Zn 0.99614 0.25386 0.25386 1.00000
  Zn10 Zn 0.00386 0.74614 0.74614 1.00000
  Ga1 Ga 0.37489 0.48395 0.76627 1.00000
  Ga2 Ga 0.87489 0.76627 0.48395 1.00000
  Ga3 Ga 0.62511 0.51605 0.23373 1.00000
  Ga4 Ga 0.12511 0.23373 0.51605 1.00000
  Ga5 Ga 0.25000 0.00000 0.00000 1.00000
  Ga6 Ga 0.75000 0.00000 0.00000 1.00000
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