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Dy(CdGa)2

Alexandria ALEX

Alex-ID: agm005918924 · Space group: Imma (#74)

Basic Information

Formula
Dy(CdGa)2
Alex-ID
agm005918924
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
214.30
ų
Cell a
4.2950
Å
Cell b
4.2639
Å
Cell c
12.0866
Å
α angle
100.16
°
β angle
100.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(CdGa)2
Dy
2.00 · 20.0%
Cd
4.00 · 40.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.3265
eV/atom
Corrected total energy
-28.2840
eV
Raw total energy
-28.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
2.4166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_186_spg74

Decomposition

DyGa2 Cd

Computed at

2023-08-03 16:48:31.107536

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: agm005918924).

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 agm005918924
data_agm005918924
_cell_length_a     4.29501
_cell_length_b     4.26388
_cell_length_c     12.08657
_cell_angle_alpha  100.15950
_cell_angle_beta   100.23447
_cell_angle_gamma  90.00000
_cell_volume       214.29658
_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 0.82682 0.57682 0.65364 1.00000
  Dy2 Dy 0.17318 0.42318 0.34636 1.00000
  Cd1 Cd 0.54978 0.29978 0.09956 1.00000
  Cd2 Cd 0.95174 0.20174 0.90348 1.00000
  Cd3 Cd 0.45022 0.70022 0.90044 1.00000
  Cd4 Cd 0.04826 0.79826 0.09652 1.00000
  Ga1 Ga 0.72535 0.97535 0.45071 1.00000
  Ga2 Ga 0.27465 0.02465 0.54929 1.00000
  Ga3 Ga 0.37748 0.12748 0.75496 1.00000
  Ga4 Ga 0.62252 0.87252 0.24504 1.00000
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