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DyY4

Alexandria ALEX

Alex-ID: agm083613402 · Space group: R-3m (#166)

Basic Information

Formula
DyY4
Alex-ID
agm083613402
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.48
ų
Cell a
3.6130
Å
Cell b
3.6130
Å
Cell c
14.4333
Å
α angle
82.80
°
β angle
97.20
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY4
Dy
1.00 · 20.0%
Y
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-30.4466
eV
Raw total energy
-30.4466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
8.5962
Total magnetisation
0.5411
μB

Additional Information

Prototype ID

AB4_175_spg164

Decomposition

Dy5Y DyY5

Computed at

2025-03-09 09:25:21

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: agm083613402).

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 agm083613402
data_agm083613402
_cell_length_a     3.61304
_cell_length_b     3.61304
_cell_length_c     14.43332
_cell_angle_alpha  82.79961
_cell_angle_beta   97.20039
_cell_angle_gamma  119.98413
_cell_volume       161.47871
_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 0.50000 1.00000
  Y1 Y 0.86707 0.13293 0.10025 1.00000
  Y2 Y 0.13293 0.86707 0.89975 1.00000
  Y3 Y 0.26721 0.73279 0.30030 1.00000
  Y4 Y 0.73279 0.26721 0.69970 1.00000
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