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DyGa9Co2

Alexandria ALEX

Alex-ID: agm045691845 · Space group: P6/mmm (#191)

Basic Information

Formula
DyGa9Co2
Alex-ID
agm045691845
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
203.49
ų
Cell a
7.9385
Å
Cell b
7.9385
Å
Cell c
3.7286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGa9Co2
Dy
1.00 · 8.3%
Ga
9.00 · 75.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.2559
eV/atom
Corrected total energy
-49.1861
eV
Raw total energy
-49.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
5.3825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Ga3Co DyGa5Co Ga

Computed at

2025-05-19 09:19:36

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: agm045691845).

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 agm045691845
data_agm045691845
_cell_length_a     7.93849
_cell_length_b     7.93849
_cell_length_c     3.72859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.49410
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.79725 0.59450 0.50000 1.00000
  Ga5 Ga 0.20275 0.79725 0.50000 1.00000
  Ga6 Ga 0.59450 0.79725 0.50000 1.00000
  Ga7 Ga 0.40550 0.20275 0.50000 1.00000
  Ga8 Ga 0.79725 0.20275 0.50000 1.00000
  Ga9 Ga 0.20275 0.40550 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.00000 1.00000
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