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Dy2Ga3Cu

Alexandria ALEX

Alex-ID: agm012189783 · Space group: Cm (#8)

Basic Information

Formula
Dy2Ga3Cu
Alex-ID
agm012189783
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.33
ų
Cell a
5.6512
Å
Cell b
5.6512
Å
Cell c
7.1372
Å
α angle
50.50
°
β angle
129.50
°
γ angle
134.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ga3Cu
Dy
2.00 · 33.3%
Ga
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-25.9638
eV
Raw total energy
-25.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2107
eV
DOS at Fermi level
2.8555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

Dy2Ga3Cu

Computed at

2025-01-17 21:58:35

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: agm012189783).

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 agm012189783
data_agm012189783
_cell_length_a     5.65115
_cell_length_b     5.65115
_cell_length_c     7.13722
_cell_angle_alpha  50.49714
_cell_angle_beta   129.50286
_cell_angle_gamma  134.11482
_cell_volume       118.32727
_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 0.53061 0.46939 0.77972 1.00000
  Dy2 Dy 0.46780 0.53220 0.21940 1.00000
  Ga1 Ga 0.84785 0.15215 0.38003 1.00000
  Ga2 Ga 0.82990 0.17010 0.78797 1.00000
  Ga3 Ga 0.16344 0.83656 0.21231 1.00000
  Cu1 Cu 0.17154 0.82846 0.62058 1.00000
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