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DyY3

Alexandria ALEX

Alex-ID: agm026557776 · Space group: P-1 (#2)

Basic Information

Formula
DyY3
Alex-ID
agm026557776
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.42
ų
Cell a
6.2243
Å
Cell b
7.1977
Å
Cell c
8.8505
Å
α angle
101.74
°
β angle
96.73
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3
Dy
3.00 · 25.0%
Y
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-71.9558
eV
Raw total energy
-71.9558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.3544
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_5488_spg2

Decomposition

Dy5Y DyY5

Computed at

2024-12-09 21:21:07

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: agm026557776).

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 agm026557776
data_agm026557776
_cell_length_a     6.22426
_cell_length_b     7.19767
_cell_length_c     8.85055
_cell_angle_alpha  101.73702
_cell_angle_beta   96.73440
_cell_angle_gamma  90.01827
_cell_volume       385.41768
_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 0.38998 0.83331 0.83397 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.61002 0.16669 0.16603 1.00000
  Y1 Y 0.61151 0.66664 0.16570 1.00000
  Y2 Y 0.88854 0.08345 0.83531 1.00000
  Y3 Y 0.11146 0.91655 0.16469 1.00000
  Y4 Y 0.38849 0.33336 0.83430 1.00000
  Y5 Y 0.88861 0.58341 0.83373 1.00000
  Y6 Y 0.50000 0.00000 0.50000 1.00000
  Y7 Y 0.99867 0.25019 0.49925 1.00000
  Y8 Y 0.00133 0.74981 0.50075 1.00000
  Y9 Y 0.11139 0.41659 0.16627 1.00000
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