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Dy7GaSi5

Alexandria ALEX

Alex-ID: agm003679166 · Space group: Imm2 (#44)

Basic Information

Formula
Dy7GaSi5
Alex-ID
agm003679166
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
306.78
ų
Cell a
5.8294
Å
Cell b
7.8341
Å
Cell c
7.8341
Å
α angle
86.87
°
β angle
68.16
°
γ angle
68.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7GaSi5
Dy
7.00 · 53.8%
Ga
1.00 · 7.7%
Si
5.00 · 38.5%

Energy & Stability

Energy above hull
0.3414
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-67.8255
eV
Raw total energy
-67.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
10.2692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Dy2GaSi Dy5Si3 DySi

Computed at

2022-04-10 07:56:46.550956

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: agm003679166).

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 agm003679166
data_agm003679166
_cell_length_a     5.82935
_cell_length_b     7.83406
_cell_length_c     7.83406
_cell_angle_alpha  86.86893
_cell_angle_beta   68.15779
_cell_angle_gamma  68.15779
_cell_volume       306.77822
_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 0.64186 0.35814 0.35814 1.00000
  Dy2 Dy 0.25318 0.74682 0.74682 1.00000
  Dy3 Dy 0.98897 0.33363 0.68843 1.00000
  Dy4 Dy 0.98897 0.68843 0.33363 1.00000
  Dy5 Dy 0.28567 0.21433 0.21433 1.00000
  Dy6 Dy 0.54317 0.79148 0.12218 1.00000
  Dy7 Dy 0.54317 0.12218 0.79148 1.00000
  Ga1 Ga 0.94782 0.05218 0.05218 1.00000
  Si1 Si 0.47084 0.00113 0.48183 1.00000
  Si2 Si 0.04620 0.00113 0.48183 1.00000
  Si3 Si 0.47084 0.48183 0.00113 1.00000
  Si4 Si 0.04620 0.48183 0.00113 1.00000
  Si5 Si 0.77311 0.72689 0.72689 1.00000
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