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Dy(AlCr)6

Alexandria ALEX

Alex-ID: agm005234189 · Space group: Immm (#71)

Basic Information

Formula
Dy(AlCr)6
Alex-ID
agm005234189
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.17
ų
Cell a
6.6932
Å
Cell b
6.6932
Å
Cell c
6.6932
Å
α angle
135.62
°
β angle
98.87
°
γ angle
97.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(AlCr)6
Dy
1.00 · 7.7%
Al
6.00 · 46.2%
Cr
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-86.4632
eV
Raw total energy
-86.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.8616
Total magnetisation
-0.1755
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Dy6Al39Cr8 AlCr2 DyAl2

Computed at

2023-05-06 12:42:43.510199

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: agm005234189).

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 agm005234189
data_agm005234189
_cell_length_a     6.69317
_cell_length_b     6.69317
_cell_length_c     6.69317
_cell_angle_alpha  135.61713
_cell_angle_beta   98.87365
_cell_angle_gamma  97.53097
_cell_volume       194.17336
_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 0.34576 0.00000 0.34576 1.00000
  Al2 Al 0.65424 0.00000 0.65424 1.00000
  Al3 Al 0.33343 0.33343 0.00000 1.00000
  Al4 Al 0.66657 0.66657 0.00000 1.00000
  Al5 Al 0.80599 0.50000 0.30599 1.00000
  Al6 Al 0.19401 0.50000 0.69401 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.50000 1.00000
  Cr5 Cr 0.75929 0.25929 0.50000 1.00000
  Cr6 Cr 0.24071 0.74071 0.50000 1.00000
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