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Dy3(ZnGa)4

Alexandria ALEX

Alex-ID: agm005696181 · Space group: Immm (#71)

Basic Information

Formula
Dy3(ZnGa)4
Alex-ID
agm005696181
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.09
ų
Cell a
4.3263
Å
Cell b
6.8067
Å
Cell c
8.2248
Å
α angle
114.44
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ZnGa)4
Dy
3.00 · 27.3%
Zn
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5221
eV/atom
Corrected total energy
-36.7842
eV
Raw total energy
-36.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Dy3(ZnGa)4

Computed at

2023-06-29 23:36:25.980249

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: agm005696181).

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 agm005696181
data_agm005696181
_cell_length_a     4.32630
_cell_length_b     6.80668
_cell_length_c     8.22478
_cell_angle_alpha  114.44323
_cell_angle_beta   105.24839
_cell_angle_gamma  90.00000
_cell_volume       211.09137
_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 0.12610 0.12610 0.25220 1.00000
  Dy2 Dy 0.87390 0.87390 0.74780 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.33480 0.14656 0.66961 1.00000
  Zn2 Zn 0.66520 0.47695 0.33039 1.00000
  Zn3 Zn 0.66520 0.85344 0.33039 1.00000
  Zn4 Zn 0.33480 0.52305 0.66961 1.00000
  Ga1 Ga 0.21923 0.71923 0.43846 1.00000
  Ga2 Ga 0.78077 0.28077 0.56154 1.00000
  Ga3 Ga 0.50000 0.81282 1.00000 1.00000
  Ga4 Ga 0.50000 0.18718 0.00000 1.00000
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