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DyAlCo2

Alexandria ALEX

Alex-ID: agm002249602 · Space group: P6_3/mmc (#194)

Basic Information

Formula
DyAlCo2
Alex-ID
agm002249602
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
137.81
ų
Cell a
4.1530
Å
Cell b
4.1530
Å
Cell c
9.2260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAlCo2
Co
4.00 · 50.0%
Al
2.00 · 25.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.2862
eV/atom
Corrected total energy
-47.4836
eV
Raw total energy
-47.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.5660
Total magnetisation
2.2584
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

Dy2AlCo2 DyCo2 AlCo

Computed at

2018-09-16 19:35:02

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: agm002249602).

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 agm002249602
data_agm002249602
_cell_length_a     4.15304
_cell_length_b     4.15304
_cell_length_c     9.22597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.80827
_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
  Co1 Co 0.66667 0.33333 0.03933 1.00000
  Co2 Co 0.33333 0.66667 0.53933 1.00000
  Co3 Co 0.66667 0.33333 0.46067 1.00000
  Co4 Co 0.33333 0.66667 0.96067 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33333 0.66667 0.25000 1.00000
  Dy2 Dy 0.66667 0.33333 0.75000 1.00000
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