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Dy2Ga7

Alexandria ALEX

Alex-ID: agm003288982 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Ga7
Alex-ID
agm003288982
Elements
2
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.18
ų
Cell a
5.5152
Å
Cell b
5.5152
Å
Cell c
13.8913
Å
α angle
78.55
°
β angle
78.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ga7
Dy
4.00 · 22.2%
Ga
14.00 · 77.8%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-66.2490
eV
Raw total energy
-66.2490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_12_spg166

Decomposition

DyGa6 DyGa3

Computed at

2022-01-16 10:42:27.437412

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: agm003288982).

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 agm003288982
data_agm003288982
_cell_length_a     5.51516
_cell_length_b     5.51516
_cell_length_c     13.89133
_cell_angle_alpha  78.55011
_cell_angle_beta   78.55011
_cell_angle_gamma  60.00000
_cell_volume       356.18071
_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 0.04951 0.04951 0.85146 1.00000
  Dy2 Dy 0.95049 0.95049 0.14854 1.00000
  Dy3 Dy 0.14846 0.14846 0.55463 1.00000
  Dy4 Dy 0.85154 0.85154 0.44537 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.27751 0.27751 0.16746 1.00000
  Ga3 Ga 0.72249 0.72249 0.83254 1.00000
  Ga4 Ga 0.39045 0.39045 0.82866 1.00000
  Ga5 Ga 0.60955 0.60955 0.17134 1.00000
  Ga6 Ga 0.50000 0.00000 0.00000 1.00000
  Ga7 Ga 0.00000 0.50000 0.00000 1.00000
  Ga8 Ga 0.50000 0.50000 0.00000 1.00000
  Ga9 Ga 0.61638 0.61638 0.66247 1.00000
  Ga10 Ga 0.61638 0.10476 0.66247 1.00000
  Ga11 Ga 0.10476 0.61638 0.66247 1.00000
  Ga12 Ga 0.38362 0.38362 0.33753 1.00000
  Ga13 Ga 0.38362 0.89524 0.33753 1.00000
  Ga14 Ga 0.89524 0.38362 0.33753 1.00000
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