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DyAlCo

Alexandria ALEX

Alex-ID: agm005237790 · Space group: Amm2 (#38)

Basic Information

Formula
DyAlCo
Alex-ID
agm005237790
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
209.08
ų
Cell a
5.3358
Å
Cell b
5.3358
Å
Cell c
8.4239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAlCo
Dy
4.00 · 33.3%
Al
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.3684
eV/atom
Corrected total energy
-66.3125
eV
Raw total energy
-66.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
12.9064
Total magnetisation
0.9792
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

DyAlCo

Computed at

2023-04-21 11:40:32.647355

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: agm005237790).

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 agm005237790
data_agm005237790
_cell_length_a     5.33578
_cell_length_b     5.33578
_cell_length_c     8.42391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.33362
_cell_volume       209.08205
_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 0.33438 0.66562 0.20132 1.00000
  Dy2 Dy 0.67121 0.32879 0.32515 1.00000
  Dy3 Dy 0.67121 0.32879 0.67485 1.00000
  Dy4 Dy 0.33438 0.66562 0.79868 1.00000
  Al1 Al 0.99744 0.00256 0.27456 1.00000
  Al2 Al 0.99744 0.00256 0.72544 1.00000
  Al3 Al 0.83491 0.66256 0.00000 1.00000
  Al4 Al 0.33744 0.16509 0.00000 1.00000
  Co1 Co 0.83395 0.16605 0.00000 1.00000
  Co2 Co 0.17388 0.36072 0.50000 1.00000
  Co3 Co 0.63928 0.82612 0.50000 1.00000
  Co4 Co 0.17419 0.82581 0.50000 1.00000
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