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DyY2

Alexandria ALEX

Alex-ID: agm027775652 · Space group: P-1 (#2)

Basic Information

Formula
DyY2
Alex-ID
agm027775652
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.80
ų
Cell a
6.2220
Å
Cell b
7.1962
Å
Cell c
8.8418
Å
α angle
101.75
°
β angle
96.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2
Dy
4.00 · 33.3%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-70.0818
eV
Raw total energy
-70.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.3521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_211_spg64

Decomposition

Dy5Y DyY5

Computed at

2025-01-03 20:01:19

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: agm027775652).

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 agm027775652
data_agm027775652
_cell_length_a     6.22196
_cell_length_b     7.19621
_cell_length_c     8.84181
_cell_angle_alpha  101.74759
_cell_angle_beta   96.73810
_cell_angle_gamma  90.00314
_cell_volume       384.80186
_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 0.60983 0.66667 0.16552 1.00000
  Dy2 Dy 0.88985 0.08349 0.83439 1.00000
  Dy3 Dy 0.11015 0.91651 0.16561 1.00000
  Dy4 Dy 0.39017 0.33333 0.83448 1.00000
  Y1 Y 0.88823 0.58375 0.83507 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.00114 0.24978 0.50087 1.00000
  Y4 Y 0.99886 0.75022 0.49913 1.00000
  Y5 Y 0.11177 0.41625 0.16493 1.00000
  Y6 Y 0.38789 0.83383 0.83494 1.00000
  Y7 Y 0.50000 0.50000 0.50000 1.00000
  Y8 Y 0.61211 0.16617 0.16506 1.00000
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