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Dy3(HoGa2)2

Alexandria ALEX

Alex-ID: agm005683680 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy3(HoGa2)2
Alex-ID
agm005683680
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
445.58
ų
Cell a
7.2797
Å
Cell b
7.9582
Å
Cell c
8.0049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(HoGa2)2
Dy
6.00 · 33.3%
Ho
4.00 · 22.2%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-80.2692
eV
Raw total energy
-80.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ho3Ga2 Dy3Ga2 DyGa

Computed at

2023-06-27 01:17:23.149544

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: agm005683680).

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 agm005683680
data_agm005683680
_cell_length_a     7.27969
_cell_length_b     7.95820
_cell_length_c     8.00486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.09129
_cell_volume       445.57845
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.75287 0.23666 0.82708 1.00000
  Dy4 Dy 0.74713 0.76334 0.32708 1.00000
  Dy5 Dy 0.24713 0.76334 0.17292 1.00000
  Dy6 Dy 0.25287 0.23666 0.67292 1.00000
  Ho1 Ho 0.57098 0.18577 0.31126 1.00000
  Ho2 Ho 0.92902 0.81423 0.81126 1.00000
  Ho3 Ho 0.42902 0.81423 0.68874 1.00000
  Ho4 Ho 0.07098 0.18577 0.18874 1.00000
  Ga1 Ga 0.86040 0.08208 0.52902 1.00000
  Ga2 Ga 0.63960 0.91792 0.02902 1.00000
  Ga3 Ga 0.13960 0.91792 0.47098 1.00000
  Ga4 Ga 0.36040 0.08208 0.97098 1.00000
  Ga5 Ga 0.88106 0.48326 0.12795 1.00000
  Ga6 Ga 0.61894 0.51674 0.62795 1.00000
  Ga7 Ga 0.11894 0.51674 0.87205 1.00000
  Ga8 Ga 0.38106 0.48326 0.37205 1.00000
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