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DyAlGa2

Alexandria ALEX

Alex-ID: agm002253151 · Space group: Cmcm (#63)

Basic Information

Formula
DyAlGa2
Alex-ID
agm002253151
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
156.87
ų
Cell a
4.2421
Å
Cell b
5.8896
Å
Cell c
6.7321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAlGa2
Al
2.00 · 25.0%
Ga
4.00 · 50.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.4478
eV/atom
Corrected total energy
-32.3984
eV
Raw total energy
-32.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
2.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

DyAl3 DyGa3

Computed at

2019-01-14 11:07:41

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: agm002253151).

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 agm002253151
data_agm002253151
_cell_length_a     4.24208
_cell_length_b     5.88960
_cell_length_c     6.73210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.15001
_cell_volume       156.86599
_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
  Al1 Al 0.78898 0.57771 0.25000 1.00000
  Al2 Al 0.21102 0.42229 0.75000 1.00000
  Ga1 Ga 0.38323 0.76597 0.44236 1.00000
  Ga2 Ga 0.61677 0.23403 0.55764 1.00000
  Ga3 Ga 0.61677 0.23403 0.94236 1.00000
  Ga4 Ga 0.38323 0.76597 0.05764 1.00000
  Dy1 Dy 0.07389 0.14727 0.25000 1.00000
  Dy2 Dy 0.92611 0.85273 0.75000 1.00000
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