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Dy2Zn12GaNi3

Alexandria ALEX

Alex-ID: agm004501641 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Zn12GaNi3
Alex-ID
agm004501641
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.80
ų
Cell a
6.6610
Å
Cell b
6.6610
Å
Cell c
6.6610
Å
α angle
84.57
°
β angle
84.57
°
γ angle
84.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zn12GaNi3
Dy
2.00 · 11.1%
Zn
12.00 · 66.7%
Ga
1.00 · 5.6%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2576
eV/atom
Formation energy
-0.0508
eV/atom
Corrected total energy
-45.8410
eV
Raw total energy
-45.8410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_103_spg166

Decomposition

Dy(Zn5Ni)2 Dy2Zn13Ni4 Dy2Ga5Ni3 Dy2Zn17

Computed at

2022-06-20 16:03:13.540449

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: agm004501641).

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 agm004501641
data_agm004501641
_cell_length_a     6.66102
_cell_length_b     6.66102
_cell_length_c     6.66102
_cell_angle_alpha  84.56787
_cell_angle_beta   84.56787
_cell_angle_gamma  84.56787
_cell_volume       291.79811
_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 0.75789 0.75789 0.75789 1.00000
  Dy2 Dy 0.24211 0.24211 0.24211 1.00000
  Zn1 Zn 0.42709 0.42709 0.84502 1.00000
  Zn2 Zn 0.80191 0.80191 0.28851 1.00000
  Zn3 Zn 0.28851 0.80191 0.80191 1.00000
  Zn4 Zn 0.84502 0.42709 0.42709 1.00000
  Zn5 Zn 0.80191 0.28851 0.80191 1.00000
  Zn6 Zn 0.42709 0.84502 0.42709 1.00000
  Zn7 Zn 0.57291 0.57291 0.15498 1.00000
  Zn8 Zn 0.19809 0.19809 0.71149 1.00000
  Zn9 Zn 0.71149 0.19809 0.19809 1.00000
  Zn10 Zn 0.15498 0.57291 0.57291 1.00000
  Zn11 Zn 0.19809 0.71149 0.19809 1.00000
  Zn12 Zn 0.57291 0.15498 0.57291 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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