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Dy3Zn9Ga2

Alexandria ALEX

Alex-ID: agm005604119 · Space group: Immm (#71)

Basic Information

Formula
Dy3Zn9Ga2
Alex-ID
agm005604119
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.11
ų
Cell a
4.2935
Å
Cell b
8.1305
Å
Cell c
8.1305
Å
α angle
71.19
°
β angle
74.69
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zn9Ga2
Dy
3.00 · 21.4%
Zn
9.00 · 64.3%
Ga
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.3549
eV/atom
Corrected total energy
-36.3428
eV
Raw total energy
-36.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

Dy2Zn17 Dy3(ZnGa)4 Dy13Zn58

Computed at

2023-06-15 06:05:08.992792

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: agm005604119).

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 agm005604119
data_agm005604119
_cell_length_a     4.29353
_cell_length_b     8.13047
_cell_length_c     8.13047
_cell_angle_alpha  71.18953
_cell_angle_beta   74.69012
_cell_angle_gamma  74.69011
_cell_volume       254.10532
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.69713 0.30287 0.30287 1.00000
  Dy3 Dy 0.30287 0.69713 0.69713 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.65947 0.97251 0.70856 1.00000
  Zn3 Zn 0.34053 0.02749 0.29144 1.00000
  Zn4 Zn 0.65947 0.70856 0.97251 1.00000
  Zn5 Zn 0.34053 0.29144 0.02749 1.00000
  Zn6 Zn 0.85794 0.86490 0.41922 1.00000
  Zn7 Zn 0.14206 0.13510 0.58078 1.00000
  Zn8 Zn 0.85794 0.41922 0.86490 1.00000
  Zn9 Zn 0.14206 0.58078 0.13510 1.00000
  Ga1 Ga 0.50000 0.30097 0.69903 1.00000
  Ga2 Ga 0.50000 0.69903 0.30097 1.00000
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