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Dy5(Y6In)2

Alexandria ALEX

Alex-ID: agm003369080 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(Y6In)2
Alex-ID
agm003369080
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
600.33
ų
Cell a
9.4217
Å
Cell b
8.9933
Å
Cell c
8.3205
Å
α angle
91.33
°
β angle
90.00
°
γ angle
121.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Y6In)2
Dy
5.00 · 26.3%
Y
12.00 · 63.2%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.0088
eV/atom
Corrected total energy
-106.2810
eV
Raw total energy
-106.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0634
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy5Y DyY5 Y2In

Computed at

2022-02-08 12:43:20.140445

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: agm003369080).

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 agm003369080
data_agm003369080
_cell_length_a     9.42168
_cell_length_b     8.99330
_cell_length_c     8.32054
_cell_angle_alpha  91.32829
_cell_angle_beta   90.00000
_cell_angle_gamma  121.58862
_cell_volume       600.33202
_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 0.23373 0.46746 0.57875 1.00000
  Dy2 Dy 0.31084 0.62169 0.99173 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.68916 0.37831 0.00827 1.00000
  Dy5 Dy 0.76627 0.53254 0.42125 1.00000
  Y1 Y 0.91787 0.83573 0.11989 1.00000
  Y2 Y 0.03610 0.70322 0.76784 1.00000
  Y3 Y 0.66712 0.70322 0.76784 1.00000
  Y4 Y 0.17811 0.74882 0.33818 1.00000
  Y5 Y 0.57071 0.74882 0.33818 1.00000
  Y6 Y 0.44672 0.89343 0.67927 1.00000
  Y7 Y 0.55328 0.10657 0.32073 1.00000
  Y8 Y 0.82189 0.25118 0.66182 1.00000
  Y9 Y 0.42929 0.25118 0.66182 1.00000
  Y10 Y 0.96390 0.29678 0.23216 1.00000
  Y11 Y 0.33288 0.29678 0.23216 1.00000
  Y12 Y 0.08213 0.16427 0.88011 1.00000
  In1 In 0.68226 0.00000 1.00000 1.00000
  In2 In 0.31774 1.00000 0.00000 1.00000
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