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Dy4AlSn

Alexandria ALEX

Alex-ID: agm013393458 · Space group: C2/c (#15)

Basic Information

Formula
Dy4AlSn
Alex-ID
agm013393458
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.34
ų
Cell a
8.2039
Å
Cell b
8.2039
Å
Cell c
6.0100
Å
α angle
77.50
°
β angle
77.50
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4AlSn
Dy
8.00 · 66.7%
Al
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-56.7803
eV
Raw total energy
-56.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
14.4535
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC4_1_spg15

Decomposition

Dy2Al Dy5Sn3 Dy

Computed at

2024-05-28 07:29:07.842771

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: agm013393458).

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 agm013393458
data_agm013393458
_cell_length_a     8.20387
_cell_length_b     8.20387
_cell_length_c     6.01001
_cell_angle_alpha  77.50176
_cell_angle_beta   77.50176
_cell_angle_gamma  114.21808
_cell_volume       338.33686
_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 0.37812 0.21925 0.33343 1.00000
  Dy2 Dy 0.07028 0.70335 0.57076 1.00000
  Dy3 Dy 0.78075 0.62188 0.16657 1.00000
  Dy4 Dy 0.29665 0.92972 0.92924 1.00000
  Dy5 Dy 0.70335 0.07028 0.07076 1.00000
  Dy6 Dy 0.21925 0.37812 0.83343 1.00000
  Dy7 Dy 0.92972 0.29665 0.42924 1.00000
  Dy8 Dy 0.62188 0.78075 0.66657 1.00000
  Al1 Al 0.99926 0.00074 0.75000 1.00000
  Al2 Al 0.00074 0.99926 0.25000 1.00000
  Sn1 Sn 0.37904 0.62096 0.25000 1.00000
  Sn2 Sn 0.62096 0.37904 0.75000 1.00000
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