Navigation

HEAS Data Platform · Materials Science Database

Dy5Y3Os

Alexandria ALEX

Alex-ID: agm072196264 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy5Y3Os
Alex-ID
agm072196264
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
286.76
ų
Cell a
7.2996
Å
Cell b
7.2996
Å
Cell c
5.3817
Å
α angle
89.95
°
β angle
89.95
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y3Os
Dy
5.00 · 55.6%
Y
3.00 · 33.3%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-53.6536
eV
Raw total energy
-53.6536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.6101
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Dy5Y DyY5 Dy3Os

Computed at

2024-09-24 23:16:45.502382

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: agm072196264).

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 agm072196264
data_agm072196264
_cell_length_a     7.29962
_cell_length_b     7.29962
_cell_length_c     5.38173
_cell_angle_alpha  89.95443
_cell_angle_beta   89.95443
_cell_angle_gamma  89.97405
_cell_volume       286.76239
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.26230 0.26230 0.49986 1.00000
  Dy3 Dy 0.73770 0.73770 0.50014 1.00000
  Dy4 Dy 0.26242 0.73758 0.50000 1.00000
  Dy5 Dy 0.73758 0.26242 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
Get direct link