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DyY3

Alexandria ALEX

Alex-ID: agm008024116 · Space group: Pnma (#62)

Basic Information

Formula
DyY3
Alex-ID
agm008024116
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
512.42
ų
Cell a
6.1965
Å
Cell b
7.1681
Å
Cell c
11.5365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3
Dy
4.00 · 25.0%
Y
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-95.8593
eV
Raw total energy
-95.8593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.7169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1046_spg62

Decomposition

Dy5Y DyY5

Computed at

2024-05-10 19:45:39.488137

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: agm008024116).

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 agm008024116
data_agm008024116
_cell_length_a     6.19648
_cell_length_b     7.16813
_cell_length_c     11.53653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.41996
_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 0.91593 0.87478 0.25000 1.00000
  Dy2 Dy 0.58407 0.37478 0.75000 1.00000
  Dy3 Dy 0.41593 0.62522 0.25000 1.00000
  Dy4 Dy 0.08407 0.12522 0.75000 1.00000
  Y1 Y 0.08245 0.62482 0.75000 1.00000
  Y2 Y 0.75132 0.12502 0.99943 1.00000
  Y3 Y 0.75132 0.12502 0.50057 1.00000
  Y4 Y 0.74868 0.62502 0.49943 1.00000
  Y5 Y 0.74868 0.62502 0.00057 1.00000
  Y6 Y 0.41755 0.12482 0.25000 1.00000
  Y7 Y 0.58245 0.87518 0.75000 1.00000
  Y8 Y 0.25132 0.37498 0.99943 1.00000
  Y9 Y 0.25132 0.37498 0.50057 1.00000
  Y10 Y 0.24868 0.87498 0.49943 1.00000
  Y11 Y 0.24868 0.87498 0.00057 1.00000
  Y12 Y 0.91755 0.37518 0.25000 1.00000
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