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Dy3ZnGa2

Alexandria ALEX

Alex-ID: agm005748044 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy3ZnGa2
Alex-ID
agm005748044
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
272.51
ų
Cell a
5.0511
Å
Cell b
5.0511
Å
Cell c
12.3337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ZnGa2
Dy
6.00 · 50.0%
Zn
2.00 · 16.7%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.5165
eV/atom
Corrected total energy
-48.4941
eV
Raw total energy
-48.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

DyZn DyGa

Computed at

2023-08-25 11:33:35.852673

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: agm005748044).

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 agm005748044
data_agm005748044
_cell_length_a     5.05106
_cell_length_b     5.05106
_cell_length_c     12.33368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       272.51401
_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 0.33333 0.66667 0.41763 1.00000
  Dy2 Dy 0.66667 0.33333 0.08257 1.00000
  Dy3 Dy 0.00000 0.00000 0.75030 1.00000
  Dy4 Dy 0.00000 0.00000 0.24970 1.00000
  Dy5 Dy 0.33333 0.66667 0.91743 1.00000
  Dy6 Dy 0.66667 0.33333 0.58237 1.00000
  Zn1 Zn 0.33333 0.66667 0.66805 1.00000
  Zn2 Zn 0.66667 0.33333 0.33195 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.33333 0.66667 0.17233 1.00000
  Ga3 Ga 0.66667 0.33333 0.82767 1.00000
  Ga4 Ga 0.00000 0.00000 0.00000 1.00000
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