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Dy7Y5

Alexandria ALEX

Alex-ID: agm011908885 · Space group: P-1 (#2)

Basic Information

Formula
Dy7Y5
Alex-ID
agm011908885
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.45
ų
Cell a
6.2140
Å
Cell b
7.1795
Å
Cell c
9.5197
Å
α angle
112.12
°
β angle
102.55
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Y5
Dy
7.00 · 58.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-64.5026
eV
Raw total energy
-64.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
17.1576
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A5B7_5_spg12

Decomposition

Dy5Y DyY5

Computed at

2024-12-06 10:50:13

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: agm011908885).

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 agm011908885
data_agm011908885
_cell_length_a     6.21399
_cell_length_b     7.17947
_cell_length_c     9.51970
_cell_angle_alpha  112.12128
_cell_angle_beta   102.54958
_cell_angle_gamma  90.02611
_cell_volume       382.44775
_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 0.72195 0.83315 0.16503 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.27805 0.16685 0.83497 1.00000
  Dy4 Dy 0.27919 0.66816 0.83436 1.00000
  Dy5 Dy 0.22164 0.08279 0.16514 1.00000
  Dy6 Dy 0.77836 0.91721 0.83486 1.00000
  Dy7 Dy 0.72081 0.33184 0.16564 1.00000
  Y1 Y 0.22269 0.58224 0.16542 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.00091 0.25046 0.49981 1.00000
  Y4 Y 0.99909 0.74954 0.50019 1.00000
  Y5 Y 0.77731 0.41776 0.83458 1.00000
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