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DyAl2(CoSi)4

Alexandria ALEX

Alex-ID: agm020041696 · Space group: I-42m (#121)

Basic Information

Formula
DyAl2(CoSi)4
Alex-ID
agm020041696
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
157.53
ų
Cell a
5.9786
Å
Cell b
5.9786
Å
Cell c
5.9786
Å
α angle
116.84
°
β angle
116.84
°
γ angle
95.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl2(CoSi)4
Dy
1.00 · 9.1%
Al
2.00 · 18.2%
Co
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.6188
eV/atom
Corrected total energy
-69.0887
eV
Raw total energy
-69.0887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Al5Co2 Al2Co3Si2 Dy2Co3Si5 AlCo

Computed at

2024-10-15 18:51:27.000107

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: agm020041696).

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 agm020041696
data_agm020041696
_cell_length_a     5.97861
_cell_length_b     5.97861
_cell_length_c     5.97861
_cell_angle_alpha  116.83713
_cell_angle_beta   116.83713
_cell_angle_gamma  95.57152
_cell_volume       157.52522
_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
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.43538 0.75616 0.00000 1.00000
  Co2 Co 0.75616 0.43538 0.00000 1.00000
  Co3 Co 0.56462 0.56462 0.32078 1.00000
  Co4 Co 0.24384 0.24384 0.67922 1.00000
  Si1 Si 0.50502 0.50502 0.62645 1.00000
  Si2 Si 0.87857 0.87857 0.37355 1.00000
  Si3 Si 0.49498 0.12143 0.00000 1.00000
  Si4 Si 0.12143 0.49498 0.00000 1.00000
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