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Dy3MgAl3

Alexandria ALEX

Alex-ID: agm005993165 · Space group: C2/m (#12)

Basic Information

Formula
Dy3MgAl3
Alex-ID
agm005993165
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.65
ų
Cell a
7.0072
Å
Cell b
7.0071
Å
Cell c
7.1275
Å
α angle
88.31
°
β angle
88.31
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3MgAl3
Dy
6.00 · 42.9%
Mg
2.00 · 14.3%
Al
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-56.2103
eV
Raw total energy
-56.2103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
8.5315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

DyMgAl Dy3MgAl2 DyAl2

Computed at

2023-08-06 07:37:35.107353

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: agm005993165).

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 agm005993165
data_agm005993165
_cell_length_a     7.00716
_cell_length_b     7.00710
_cell_length_c     7.12751
_cell_angle_alpha  88.31408
_cell_angle_beta   88.31435
_cell_angle_gamma  89.70845
_cell_volume       349.65422
_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 0.04591 0.04591 0.73669 1.00000
  Dy2 Dy 0.45645 0.03564 0.24636 1.00000
  Dy3 Dy 0.03562 0.45643 0.24636 1.00000
  Dy4 Dy 0.54355 0.96436 0.75364 1.00000
  Dy5 Dy 0.96438 0.54357 0.75364 1.00000
  Dy6 Dy 0.95409 0.95409 0.26331 1.00000
  Mg1 Mg 0.37379 0.37379 0.89832 1.00000
  Mg2 Mg 0.62621 0.62621 0.10168 1.00000
  Al1 Al 0.31824 0.31825 0.52071 1.00000
  Al2 Al 0.28613 0.71387 0.49998 1.00000
  Al3 Al 0.71387 0.28613 0.50002 1.00000
  Al4 Al 0.24871 0.75129 0.00002 1.00000
  Al5 Al 0.75129 0.24871 0.99998 1.00000
  Al6 Al 0.68176 0.68175 0.47929 1.00000
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