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Dy6Zn5Ga

Alexandria ALEX

Alex-ID: agm066291292 · Space group: Immm (#71)

Basic Information

Formula
Dy6Zn5Ga
Alex-ID
agm066291292
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.97
ų
Cell a
8.7449
Å
Cell b
8.7449
Å
Cell c
8.7449
Å
α angle
146.36
°
β angle
131.96
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Zn5Ga
Dy
6.00 · 50.0%
Zn
5.00 · 41.7%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-41.6415
eV
Raw total energy
-41.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9901
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

DyZn DyGa

Computed at

2025-01-07 06:34:41

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: agm066291292).

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 agm066291292
data_agm066291292
_cell_length_a     8.74494
_cell_length_b     8.74494
_cell_length_c     8.74494
_cell_angle_alpha  146.36405
_cell_angle_beta   131.95579
_cell_angle_gamma  59.92515
_cell_volume       272.96762
_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 0.91616 0.16633 0.74983 1.00000
  Dy2 Dy 0.41651 0.16633 0.25017 1.00000
  Dy3 Dy 0.74960 0.50000 0.24960 1.00000
  Dy4 Dy 0.25040 0.50000 0.75040 1.00000
  Dy5 Dy 0.58349 0.83367 0.74983 1.00000
  Dy6 Dy 0.08384 0.83367 0.25017 1.00000
  Zn1 Zn 0.33069 0.33069 0.00000 1.00000
  Zn2 Zn 0.16724 0.66724 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.83276 0.33276 0.50000 1.00000
  Zn5 Zn 0.66931 0.66931 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
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