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Dy3YGa

Alexandria ALEX

Alex-ID: agm003729902 · Space group: C2/m (#12)

Basic Information

Formula
Dy3YGa
Alex-ID
agm003729902
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.80
ų
Cell a
7.4148
Å
Cell b
7.4148
Å
Cell c
7.4259
Å
α angle
105.32
°
β angle
117.52
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YGa
Dy
6.00 · 60.0%
Y
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-47.3125
eV
Raw total energy
-47.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
16.7670
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC3_4851_spg12

Decomposition

Y3Ga2 Dy3Ga2 Dy

Computed at

2022-04-15 21:58:57.019261

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: agm003729902).

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 agm003729902
data_agm003729902
_cell_length_a     7.41481
_cell_length_b     7.41481
_cell_length_c     7.42591
_cell_angle_alpha  105.32226
_cell_angle_beta   117.52306
_cell_angle_gamma  105.81666
_cell_volume       309.79725
_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 0.84351 0.05163 0.27765 1.00000
  Dy2 Dy 0.22602 0.43414 0.27765 1.00000
  Dy3 Dy 0.77398 0.56586 0.72235 1.00000
  Dy4 Dy 0.71773 0.44241 0.16014 1.00000
  Dy5 Dy 0.15649 0.94837 0.72235 1.00000
  Dy6 Dy 0.28227 0.55759 0.83986 1.00000
  Y1 Y 0.71446 0.05943 0.77389 1.00000
  Y2 Y 0.28554 0.94057 0.22611 1.00000
  Ga1 Ga 0.62535 0.75084 0.37619 1.00000
  Ga2 Ga 0.37465 0.24916 0.62381 1.00000
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