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DyAl9Re2

Alexandria ALEX

Alex-ID: agm045582641 · Space group: P6/mmm (#191)

Basic Information

Formula
DyAl9Re2
Alex-ID
agm045582641
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.06
ų
Cell a
8.6160
Å
Cell b
8.6160
Å
Cell c
3.2980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl9Re2
Dy
1.00 · 8.3%
Al
9.00 · 75.0%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.2309
eV/atom
Corrected total energy
-65.9812
eV
Raw total energy
-65.9812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.7690
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Dy(Al5Re)2 DyAl2 Al11Re4

Computed at

2025-05-18 10:30:07

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: agm045582641).

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 agm045582641
data_agm045582641
_cell_length_a     8.61602
_cell_length_b     8.61602
_cell_length_c     3.29795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98404
_cell_volume       212.05946
_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 0.80738 0.61499 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.38501 0.19262 0.50000 1.00000
  Al5 Al 0.19262 0.38501 0.50000 1.00000
  Al6 Al 0.19234 0.80766 0.50000 1.00000
  Al7 Al 0.61499 0.80738 0.50000 1.00000
  Al8 Al 0.00000 0.50000 0.00000 1.00000
  Al9 Al 0.80766 0.19234 0.50000 1.00000
  Re1 Re 0.66673 0.33327 0.00000 1.00000
  Re2 Re 0.33327 0.66673 0.00000 1.00000
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